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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:29:35 UTC

Update Date

2021-09-26 23:18:24 UTC

HMDB ID

HMDB0260327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide

Description

N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidic acid belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[1-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide 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


  Mrv1652309122102292D          

 26 29  0  0  0  0            999 V2000
    1.9807   -3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -5.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -4.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -2.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -3.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6489   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809   -3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1994   -4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5674   -4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921   -4.5432    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0260327
     RDKit          3D
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.0219    2.2867   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    1.6187   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    2.1669   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.3513    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.3520    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.6419    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.4684   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.7345   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.2200   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.5137   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.3083   -1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -0.6340   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    0.5165   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    0.3237   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.5545    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.1613    1.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    0.0757    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    1.0502    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    1.7695   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    1.5143   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.0966    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    0.2771    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3990    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -1.1163    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -1.6531    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.4555    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    3.0456   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    1.5581   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772    2.7179   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -0.0821   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -0.1025   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.5804   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.3415   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.8242   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.6987   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.5396   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3842   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.4871   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -0.4863    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.2384    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.5296   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.5412    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.1564    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.4051    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.0233    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.7888    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.2686    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -2.5397    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.7881    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.1560    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.6402    3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  5  1  0
 24  6  1  0
 22 11  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1652309122102292D          

 26 29  0  0  0  0            999 V2000
    1.9807   -3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -5.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -4.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -2.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -3.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6489   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809   -3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1994   -4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5674   -4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921   -4.5432    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N5O/c1-16(26)23-20(7-8-20)18-5-3-17(4-6-18)15-24-11-13-25(14-12-24)19-21-9-2-10-22-19/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26)

> <INCHI_KEY>
QUVHZANTGRHKML-UHFFFAOYSA-N

> <FORMULA>
C20H25N5O

> <MOLECULAR_WEIGHT>
351.454

> <EXACT_MASS>
351.205910445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.516142104085475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.742106322333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029762720278708

> <JCHEM_PKA_STRONGEST_BASIC>
7.325622196089674

> <JCHEM_POLAR_SURFACE_AREA>
61.36000000000001

> <JCHEM_REFRACTIVITY>
102.77759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260327
     RDKit          3D
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.0219    2.2867   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    1.6187   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    2.1669   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.3513    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.3520    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.6419    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.4684   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.7345   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.2200   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.5137   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.3083   -1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -0.6340   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    0.5165   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    0.3237   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.5545    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.1613    1.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    0.0757    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    1.0502    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    1.7695   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    1.5143   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.0966    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    0.2771    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3990    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -1.1163    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -1.6531    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.4555    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    3.0456   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    1.5581   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772    2.7179   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -0.0821   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -0.1025   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.5804   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.3415   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.8242   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.6987   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.5396   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3842   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.4871   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -0.4863    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.2384    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.5296   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.5412    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.1564    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.4051    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.0233    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.7888    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.2686    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -2.5397    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.7881    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.1560    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.6402    3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  5  1  0
 24  6  1  0
 22 11  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       3.697  -7.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.877  -8.354   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.610  -9.870   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.324  -7.827   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.504  -8.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.274 -10.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.734 -10.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.684  -7.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.416  -6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.596  -5.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.043  -5.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.310  -7.364   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.131  -8.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.223  -4.857   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.670  -5.384   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.850  -4.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.297  -4.921   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      16.564  -6.437   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      15.384  -7.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.937  -6.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.011  -6.964   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      19.191  -5.974   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      20.638  -6.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.905  -8.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.726  -9.007   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      18.279  -8.481   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    7                                                       
CONECT    7    6    5                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0260327
HETATM    1  C1  UNL     1      -6.022   2.287  -1.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.187   1.619  -0.516  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.140   2.167  -0.104  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.541   0.351   0.012  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.750  -0.352   0.994  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.342  -0.642   0.525  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.982  -0.468  -0.794  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.751  -0.735  -1.287  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.775  -1.220  -0.399  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.537  -1.514  -1.010  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.321  -0.308  -1.075  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.531  -0.634  -1.836  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.510   0.516  -1.637  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.008   0.324  -0.264  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.348   0.554   0.057  1.00  0.00           C  
HETATM   16  N4  UNL     1       5.951  -0.161   1.042  1.00  0.00           N  
HETATM   17  C12 UNL     1       7.240   0.076   1.364  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.955   1.050   0.699  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.315   1.769  -0.304  1.00  0.00           C  
HETATM   20  N5  UNL     1       6.031   1.514  -0.609  1.00  0.00           N  
HETATM   21  C15 UNL     1       3.028  -0.097   0.707  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.655   0.277   0.187  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.105  -1.399   0.906  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.378  -1.116   1.385  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.462  -1.653   1.475  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.154  -0.456   2.383  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.471   3.046  -2.110  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.399   1.558  -2.303  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.977   2.718  -1.107  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.431  -0.082  -0.354  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.735  -0.102  -1.495  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.525  -0.580  -2.341  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.070  -2.341  -0.484  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.363  -1.824  -2.071  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.224  -0.699  -2.895  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.022  -1.540  -1.468  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.354   0.384  -2.360  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.011   1.487  -1.763  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.762  -0.486   2.148  1.00  0.00           H  
HETATM   40  H14 UNL     1       9.003   1.238   0.968  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.857   2.530  -0.834  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.184   0.541   1.625  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.074  -1.156   0.934  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.646   1.405   0.143  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.905   0.023   0.948  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.369  -1.789   1.587  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.612  -1.269   2.453  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.842  -2.540   1.644  1.00  0.00           H  
HETATM   49  H23 UNL     1      -6.513  -1.788   1.198  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.033   0.156   2.706  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.411  -0.640   3.192  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30
CONECT    5    6   25   26
CONECT    6    7    7   24
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   23
CONECT   10   11   33   34
CONECT   11   12   22
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   21
CONECT   15   16   16   20
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   21   22   42   43
CONECT   22   44   45
CONECT   23   24   24   46
CONECT   24   47
CONECT   25   26   48   49
CONECT   26   50   51
END

HMDB0260327
     RDKit          3D
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.0219    2.2867   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    1.6187   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    2.1669   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.3513    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.3520    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.6419    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.4684   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.7345   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.2200   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.5137   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.3083   -1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -0.6340   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    0.5165   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    0.3237   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.5545    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.1613    1.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    0.0757    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    1.0502    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    1.7695   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    1.5143   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.0966    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    0.2771    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3990    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -1.1163    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -1.6531    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.4555    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    3.0456   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    1.5581   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9772    2.7179   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -0.0821   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -0.1025   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.5804   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.3415   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.8242   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.6987   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.5396   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.3842   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.4871   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -0.4863    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.2384    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.5296   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.5412    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.1564    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    1.4051    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.0233    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.7888    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.2686    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -2.5397    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.7881    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    0.1560    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.6402    3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  5  1  0
 24  6  1  0
 22 11  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidate	Generator
N-(1-(4-((4-(Pyrimidin-2-yl)piperazin-1-yl)methyl)phenyl)cyclopropyl)acetamide	MeSH

Chemical Formula

C₂₀H₂₅N₅O

Average Molecular Weight

351.454

Monoisotopic Molecular Weight

351.205910445

IUPAC Name

N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide

Traditional Name

N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1

InChI Identifier

InChI=1S/C20H25N5O/c1-16(26)23-20(7-8-20)18-5-3-17(4-6-18)15-24-11-13-25(14-12-24)19-21-9-2-10-22-19/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26)

InChI Key

QUVHZANTGRHKML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzylamine
Phenylmethylamine
Dialkylarylamine
Aminopyrimidine
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Acetamide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.77	ALOGPS
logP	1.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	7.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.78 m³·mol⁻¹	ChemAxon
Polarizability	39.52 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
AllCCS	[M+H]+	186.646	32859911
AllCCS	[M+H-H2O]+	183.844	32859911
AllCCS	[M+Na]+	189.974	32859911
AllCCS	[M+NH4]+	189.232	32859911
AllCCS	[M-H]-	187.21	32859911
AllCCS	[M+Na-2H]-	187.36	32859911
AllCCS	[M+HCOO]-	187.668	32859911
DeepCCS	[M+H]+	187.572	30932474
DeepCCS	[M-H]-	185.214	30932474
DeepCCS	[M-2H]-	219.546	30932474
DeepCCS	[M+Na]+	194.898	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide	CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1	3583.5	Standard polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide	CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1	2898.0	Standard non polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide	CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1	3164.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C	3102.8	Semi standard non polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C	2945.4	Standard non polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C	4115.1	Standard polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C	3250.8	Semi standard non polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C	3248.5	Standard non polar	33892256
N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1	CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C	4156.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5794000000-3d2e74c99dfc8887aae6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide 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

7974317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9798551

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 N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide (HMDB0260327)

MOL for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

3D MOL for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

3D SDF for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

3D-SDF for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

PDB for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

3D PDB for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

SMILES for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

INCHI for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

Structure for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

3D Structure for HMDB0260327 (N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra