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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:08:03 UTC

Update Date

2021-09-26 22:56:36 UTC

HMDB ID

HMDB0247120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine

Description

602306-29-6 belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 602306-29-6. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)-n-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 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


  Mrv1652309112102082D          

 26 28  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -6.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075  -10.4940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924  -11.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749  -10.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599  -10.9790    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 16  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0247120
     RDKit          3D
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimid...
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.5827   -0.1181   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -0.9065    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -2.0227    1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.4017    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.4629    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.5420    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.6038    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.6659    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -1.7044    0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6817    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.3289   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.4111   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2821    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.1979    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5887   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    0.7040   -0.6353 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4168    2.0379    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.9592   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -0.6117   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2753   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6146    2.6257    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5 23  1  0
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  1 27  1  0
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  7 31  1  0
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 25 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END


  Mrv1652309112102082D          

 26 28  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -6.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075  -10.4940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924  -11.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749  -10.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599  -10.9790    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 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
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247120

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)

> <INCHI_KEY>
WJRRGYBTGDJBFX-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2S

> <MOLECULAR_WEIGHT>
371.46

> <EXACT_MASS>
371.14159611

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81279434916014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methanesulfonylphenyl)-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
1.9634863596666672

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.79102440588484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.680515259342348

> <JCHEM_PKA_STRONGEST_BASIC>
6.2530013593948945

> <JCHEM_POLAR_SURFACE_AREA>
89.77000000000001

> <JCHEM_REFRACTIVITY>
101.2594

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-isopropyl-2-methylimidazol-4-yl)-N-(4-methanesulfonylphenyl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247120
     RDKit          3D
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimid...
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.5827   -0.1181   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -0.9065    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -2.0227    1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.4017    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.4629    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.5420    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.6038    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.6659    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -1.7044    0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6817    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.3289   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.4111   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2821    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.1979    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5887   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    0.7040   -0.6353 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4168    2.0379    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.9592   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -0.6117   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2753   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.2148   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.6067    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.5269    0.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.6358   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.3389   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    1.6677    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -0.6751    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.8199    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.1918   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -3.2904    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -3.3769    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -3.4900    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.0982   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.9292    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.7552    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    2.3153    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    2.9202   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.7661    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.9076   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    1.7552   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1602   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -0.7544   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.8885   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.6929   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.9945   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.3077    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    2.6257    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
 10 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23  2  1  0
 22  6  1  0
 21 12  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
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.247  -7.835   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.755  -7.835   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.291  -7.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.970  -5.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.326 -10.546   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.952 -11.953   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.047 -13.198   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.515 -13.037   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.111 -11.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.794 -10.385   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.673 -14.605   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.768 -15.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.395 -17.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.489 -18.504   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.042 -18.343   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.669 -16.936   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.237 -15.690   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      -0.947 -19.589   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -1.853 -20.835   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.193 -18.684   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.299 -20.494   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0247120
HETATM    1  C1  UNL     1      -6.583  -0.118  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.427  -0.907   0.421  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.478  -2.023   1.139  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.214  -2.402   1.386  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.385  -1.463   0.783  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.920  -1.542   0.837  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.341  -2.604   1.521  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.032  -2.666   1.564  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.726  -1.704   0.946  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.178  -0.682   0.287  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.904   0.329  -0.362  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.299   0.411  -0.396  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.092  -0.282   0.469  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.497  -0.198   0.403  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.122   0.589  -0.539  1.00  0.00           C  
HETATM   16  S1  UNL     1       6.862   0.704  -0.635  1.00  0.00           S  
HETATM   17  C13 UNL     1       7.417   2.038   0.396  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.286   0.959  -2.050  1.00  0.00           O  
HETATM   19  O2  UNL     1       7.428  -0.612  -0.183  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.295   1.275  -1.396  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.941   1.215  -1.358  1.00  0.00           C  
HETATM   22  N4  UNL     1      -1.195  -0.607   0.236  1.00  0.00           N  
HETATM   23  N5  UNL     1      -4.133  -0.527   0.180  1.00  0.00           N  
HETATM   24  C16 UNL     1      -3.712   0.636  -0.568  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.955   0.339  -1.817  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.009   1.668   0.288  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.528  -0.675   0.051  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.612   0.820   0.507  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.442   0.192  -1.150  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.952  -3.290   1.958  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.953  -3.377   2.018  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.486  -3.490   2.095  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.376   1.098  -0.869  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.737  -0.929   1.272  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.117  -0.755   1.097  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.589   2.315   1.103  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.589   2.920  -0.257  1.00  0.00           H  
HETATM   38  H12 UNL     1       8.340   1.766   0.947  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.783   1.908  -2.154  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.313   1.755  -2.032  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.664   1.160  -0.901  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.829  -0.754  -1.979  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.001   0.888  -1.935  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.574   0.693  -2.696  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.036   1.995  -0.127  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.855   1.308   1.327  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.615   2.626   0.366  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6   23
CONECT    6    7    7   22
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   11   22   22
CONECT   11   12   33
CONECT   12   13   13   21
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   36   37   38
CONECT   20   21   21   39
CONECT   21   40
CONECT   23   24
CONECT   24   25   26   41
CONECT   25   42   43   44
CONECT   26   45   46   47
END

HMDB0247120
     RDKit          3D
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimid...
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.5827   -0.1181   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -0.9065    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -2.0227    1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.4017    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.4629    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.5420    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.6038    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.6659    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -1.7044    0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6817    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.3289   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.4111   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2821    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.1979    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5887   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    0.7040   -0.6353 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4168    2.0379    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.9592   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -0.6117   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2753   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.2148   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.6067    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.5269    0.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    0.6358   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.3389   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    1.6677    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -0.6751    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.8199    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.1918   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -3.2904    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -3.3769    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -3.4900    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.0982   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.9292    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.7552    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    2.3153    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    2.9202   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.7661    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.9076   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    1.7552   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1602   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -0.7544   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.8885   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.6929   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.9945   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.3077    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    2.6257    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
 10 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23  2  1  0
 22  6  1  0
 21 12  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
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulphonyl)phenyl)pyrimidin-2-amine	Generator

Chemical Formula

C₁₈H₂₁N₅O₂S

Average Molecular Weight

371.46

Monoisotopic Molecular Weight

371.14159611

IUPAC Name

N-(4-methanesulfonylphenyl)-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

Traditional Name

4-(3-isopropyl-2-methylimidazol-4-yl)-N-(4-methanesulfonylphenyl)pyrimidin-2-amine

CAS Registry Number

Not Available

SMILES

CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1

InChI Identifier

InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)

InChI Key

WJRRGYBTGDJBFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
1,2,5-trisubstituted-imidazole
Trisubstituted imidazole
Aniline or substituted anilines
Aminopyrimidine
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Sulfone
Sulfonyl
Heteroaromatic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic nitrogen 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	2.9	ALOGPS
logP	1.96	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.26 m³·mol⁻¹	ChemAxon
Polarizability	39.81 Å³	ChemAxon
Number of Rings	3	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+H]+	185.483	30932474
DeepCCS	[M-H]-	183.125	30932474
DeepCCS	[M-2H]-	217.25	30932474
DeepCCS	[M+Na]+	192.461	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine	CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1	4805.1	Standard polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine	CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1	3315.4	Standard non polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine	CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1	3622.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C)=N2)N1C(C)C	3459.2	Semi standard non polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C)=N2)N1C(C)C	3100.1	Standard non polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C)=N2)N1C(C)C	4242.5	Standard polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C(C)(C)C)=N2)N1C(C)C	3707.3	Semi standard non polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C(C)(C)C)=N2)N1C(C)C	3314.0	Standard non polar	33892256
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC=C(C2=CC=NC(N(C3=CC=C(S(C)(=O)=O)C=C3)[Si](C)(C)C(C)(C)C)=N2)N1C(C)C	4211.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-2397000000-00f1ca990d235b552b94	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 10V, Positive-QTOF	splash10-00di-0009000000-c4d3007b740e50d8a922	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 20V, Positive-QTOF	splash10-00di-0009000000-f367e82fd51ee82f546f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 40V, Positive-QTOF	splash10-0umi-0194000000-f3204f1b2d843fc4ebed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 10V, Negative-QTOF	splash10-00dj-0059000000-ad3a2d8438b71e81a3a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 20V, Negative-QTOF	splash10-00fr-0119000000-c0685c08455563860923	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine 40V, Negative-QTOF	splash10-01t9-7957000000-9f2969963647a90d04c2	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

20578901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16747683

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 4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine (HMDB0247120)

MOL for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

3D MOL for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

3D SDF for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

3D-SDF for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

PDB for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

3D PDB for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

SMILES for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

INCHI for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

Structure for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

3D Structure for HMDB0247120 (4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra