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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:50:03 UTC

Update Date

2021-09-26 23:16:12 UTC

HMDB ID

HMDB0258955

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Description

7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, also known as TGX 221 or TGX221 CPD, belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4h-pyrido[1,2-a]pyrimidin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112122502D          

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0258955
     RDKit          3D
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2841    3.1343    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    2.3076    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.4322    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    0.6867    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.1394   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.6537   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1412   -1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.2903   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.9945    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -1.4161    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -1.1038    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -0.3914   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -0.0093   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.8435    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.1414   -0.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.1930   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -0.5471   -0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.0999   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.7248   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -1.9453   -0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -2.6565   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9472   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0470    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7677    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    2.5458    2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6790    1.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.4103    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    3.9564    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.4837    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.6377    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.4560    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.0848   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.0415   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.9696    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.0998   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.7058   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.2359    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -1.9933    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -1.4176    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.1835   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    0.5809   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    1.1167   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.2835   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -0.1241   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -0.9504   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.9098   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -3.6223   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -2.1375   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.4048   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.1125    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.0620    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  2  2  0
 13  8  1  0
 26 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 27 51  1  0
M  END


  Mrv1652309112122502D          

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258955

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC1=CC=CC=C1)C1=CC(C)=CN2C(=O)C=C(N=C12)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3

> <INCHI_KEY>
CPRAGQJXBLMUEL-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O2

> <MOLECULAR_WEIGHT>
364.449

> <EXACT_MASS>
364.189926029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91517794496859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-2-(morpholin-4-yl)-9-[1-(phenylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.3733114530000003

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.132378169712652

> <JCHEM_POLAR_SURFACE_AREA>
57.17

> <JCHEM_REFRACTIVITY>
117.83200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-2-(morpholin-4-yl)-9-[1-(phenylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258955
     RDKit          3D
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2841    3.1343    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    2.3076    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.4322    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    0.6867    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.1394   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.6537   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1412   -1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.2903   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.9945    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -1.4161    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -1.1038    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -0.3914   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -0.0093   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.8435    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.1414   -0.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.1930   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -0.5471   -0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.0999   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.7248   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -1.9453   -0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -2.6565   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9472   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0470    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7677    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    2.5458    2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6790    1.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.4103    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    3.9564    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.4837    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.6377    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.4560    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.0848   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.0415   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.9696    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.0998   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.7058   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.2359    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -1.9933    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -1.4176    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.1835   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    0.5809   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    1.1167   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.2835   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -0.1241   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -0.9504   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.9098   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -3.6223   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -2.1375   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.4048   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.1125    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.0620    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  2  2  0
 13  8  1  0
 26 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    2                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    8   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0258955
HETATM    1  C1  UNL     1      -2.284   3.134   2.568  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.282   2.308   1.830  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.731   1.432   0.822  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.888   0.687   0.066  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.257  -0.139  -1.050  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.181  -1.654  -0.823  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.660   0.141  -1.412  1.00  0.00           N  
HETATM    8  C7  UNL     1      -3.784  -0.290  -0.681  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.753  -0.994   0.492  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.887  -1.416   1.194  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.122  -1.104   0.675  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.222  -0.391  -0.519  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.078  -0.009  -1.152  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.488   0.843   0.352  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.358   0.141  -0.343  1.00  0.00           N  
HETATM   16  C14 UNL     1       2.711   0.193  -0.153  1.00  0.00           C  
HETATM   17  N3  UNL     1       3.640  -0.547  -0.894  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.831   0.100  -1.383  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.027  -0.725  -1.012  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.735  -1.945  -0.432  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.790  -2.656  -1.150  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.440  -1.947  -1.173  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.188   1.047   0.844  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.265   1.768   1.546  1.00  0.00           C  
HETATM   25  O2  UNL     1       2.694   2.546   2.443  1.00  0.00           O  
HETATM   26  N4  UNL     1       0.909   1.679   1.313  1.00  0.00           N  
HETATM   27  C21 UNL     1       0.067   2.410   2.056  1.00  0.00           C  
HETATM   28  H1  UNL     1      -1.762   3.956   3.130  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.894   2.484   3.187  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.989   3.638   1.841  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.817   1.456   0.679  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.644   0.085  -1.928  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.522  -2.042  -1.686  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.777  -1.970   0.119  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.143  -2.100  -1.029  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.831   0.706  -2.285  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.788  -1.236   0.948  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.740  -1.993   2.123  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.011  -1.418   1.204  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.215  -0.183  -0.862  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.154   0.581  -2.093  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.949   1.117  -0.922  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.786   0.284  -2.487  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.738  -0.124  -0.433  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.590  -0.950  -1.973  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.108  -2.910  -2.177  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.641  -3.622  -0.640  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.995  -2.137  -2.164  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.751  -2.405  -0.413  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.260   1.112   1.020  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.454   3.062   2.819  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   27
CONECT    3    4    4   31
CONECT    4    5   14
CONECT    5    6    7   32
CONECT    6   33   34   35
CONECT    7    8   36
CONECT    8    9    9   13
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   41
CONECT   14   15   15   26
CONECT   15   16
CONECT   16   17   23   23
CONECT   17   18   22
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21
CONECT   21   22   46   47
CONECT   22   48   49
CONECT   23   24   50
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   51
END

HMDB0258955
     RDKit          3D
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.2841    3.1343    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    2.3076    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.4322    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    0.6867    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.1394   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.6537   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1412   -1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.2903   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.9945    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -1.4161    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -1.1038    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216   -0.3914   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -0.0093   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.8435    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.1414   -0.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.1930   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -0.5471   -0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.0999   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -0.7248   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -1.9453   -0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -2.6565   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9472   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0470    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7677    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    2.5458    2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6790    1.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.4103    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    3.9564    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.4837    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.6377    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.4560    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.0848   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.0415   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.9696    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.0998   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.7058   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.2359    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -1.9933    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -1.4176    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.1835   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    0.5809   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    1.1167   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.2835   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -0.1241   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -0.9504   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -2.9098   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -3.6223   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -2.1375   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.4048   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.1125    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.0620    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  2  2  0
 13  8  1  0
 26 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TGX 221	HMDB
TGX221 CPD	HMDB

Chemical Formula

C₂₁H₂₄N₄O₂

Average Molecular Weight

364.449

Monoisotopic Molecular Weight

364.189926029

IUPAC Name

7-methyl-2-(morpholin-4-yl)-9-[1-(phenylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

7-methyl-2-(morpholin-4-yl)-9-[1-(phenylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

CC(NC1=CC=CC=C1)C1=CC(C)=CN2C(=O)C=C(N=C12)N1CCOCC1

InChI Identifier

InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3

InChI Key

CPRAGQJXBLMUEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Dialkylarylamine
Aniline or substituted anilines
Phenylalkylamine
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Aralkylamine
Methylpyridine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Pyridine
Oxazinane
Morpholine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Lactam
Dialkyl ether
Ether
Oxacycle
Azacycle
Secondary amine
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.83 m³·mol⁻¹	ChemAxon
Polarizability	39.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	217.505	30932474
DeepCCS	[M+Na]+	192.693	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.24 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7704 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1483.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	389.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	385.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	885.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	440.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1141.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	72.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one	CC(NC1=CC=CC=C1)C1=CC(C)=CN2C(=O)C=C(N=C12)N1CCOCC1	3985.2	Standard polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one	CC(NC1=CC=CC=C1)C1=CC(C)=CN2C(=O)C=C(N=C12)N1CCOCC1	3290.7	Standard non polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one	CC(NC1=CC=CC=C1)C1=CC(C)=CN2C(=O)C=C(N=C12)N1CCOCC1	3586.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C)=C1	3189.2	Semi standard non polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C)=C1	2995.9	Standard non polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C)=C1	4153.4	Standard polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TBDMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1	3375.1	Semi standard non polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TBDMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1	3195.0	Standard non polar	33892256
7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one,1TBDMS,isomer #1	CC1=CN2C(=O)C=C(N3CCOCC3)N=C2C(C(C)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1	4228.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2159000000-7839c3151fc23413b91f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8082745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9907093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one (HMDB0258955)

MOL for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

3D MOL for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

3D SDF for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

3D-SDF for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

PDB for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

3D PDB for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

SMILES for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

INCHI for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

Structure for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

3D Structure for HMDB0258955 (7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra