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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:33:09 UTC

Update Date

2021-09-26 23:02:01 UTC

HMDB ID

HMDB0250521

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-

Description

2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-, also known as 2-(N-(2-methylthio-4-isopropylphenyl)-N-ethylamino)-4-(4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl)-6-methylpyrimidine, belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review very few articles have been published on 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-pyrimidinamine, n-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2h)-pyridinyl)-6-methyl-n-(4-(1-methylethyl)-2-(methylthio)phenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 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

  Mrv1652309112109332D          

 34 37  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END

HMDB0250521
     RDKit          3D
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-...
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.8007    1.9137   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112109332D          

 34 37  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250521

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(C1=NC(C)=CC(=N1)N1CCC(=CC1)C1=CC(F)=CC=C1)C1=C(SC)C=C(C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3

> <INCHI_KEY>
DDSMCPASYQDKFS-UHFFFAOYSA-N

> <FORMULA>
C28H33FN4S

> <MOLECULAR_WEIGHT>
476.66

> <EXACT_MASS>
476.240996416

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.356310833469976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-4-[4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-6-methyl-N-[2-(methylsulfanyl)-4-(propan-2-yl)phenyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.7589815693333355

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.424174225650673

> <JCHEM_POLAR_SURFACE_AREA>
32.260000000000005

> <JCHEM_REFRACTIVITY>
144.78109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[4-isopropyl-2-(methylsulfanyl)phenyl]-6-methylpyrimidin-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250521
     RDKit          3D
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-...
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.8007    1.9137   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.1422   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.3618   -1.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.5486   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.7260   -2.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -2.5741   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -3.8862   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.2031   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.9841   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.5705    0.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.5109    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.1594    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    0.1238    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    0.4314    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -0.4994    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587   -0.2105    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    1.1132    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913    2.0762    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    3.3704    1.4700 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291    1.7554    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    1.1558    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.8583    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.1925   -0.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5150   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.7818   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.9323    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    0.8622    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    1.0179    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    2.0295    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.3649    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.3846    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.5507   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -2.2174   -0.8951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -3.4660   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    1.6029   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    1.7406   -4.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.0160   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.4930   -4.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.8319   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -3.9887   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -4.7292   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.9997   -3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -2.9004   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.4913    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -2.5140    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -1.9976    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -1.5542    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3112   -0.9829    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    1.3404    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    2.5873    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    2.1605    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3322    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.3368    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    1.2207   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.6549   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    2.9287    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    0.0169    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    1.8587    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    1.9476    3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    3.0509    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857    2.4138    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.7336    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.3255   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -1.2669    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -3.7475   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -4.3841    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.1581    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  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  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
  9 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 23  4  1  0
 32 24  1  0
 22 10  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       9.336  -6.930   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0      20.005  -6.930   0.000  0.00  0.00           F+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13                                                            
CONECT   15    3   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   29                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0250521
HETATM    1  C1  UNL     1      -2.801   1.914  -3.541  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.580   1.142  -3.157  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.702   0.362  -1.957  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.619  -0.549  -1.670  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.507  -1.726  -2.283  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.517  -2.574  -1.991  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.684  -3.886  -2.651  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.463  -2.203  -1.034  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.330  -0.984  -0.414  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.247  -0.570   0.554  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.924  -1.511   1.406  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.404  -1.159   1.442  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.792   0.124   1.445  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.205   0.431   1.476  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.187  -0.499   1.511  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.559  -0.210   1.533  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.948   1.113   1.520  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.991   2.076   1.484  1.00  0.00           C  
HETATM   19  F1  UNL     1       8.395   3.370   1.470  1.00  0.00           F  
HETATM   20  C16 UNL     1       6.629   1.755   1.463  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.749   1.156   1.435  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.519   0.858   0.648  1.00  0.00           C  
HETATM   23  N4  UNL     1       0.282  -0.192  -0.758  1.00  0.00           N  
HETATM   24  C19 UNL     1      -2.787   0.515  -1.070  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.258   1.782  -0.701  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.291   1.932   0.195  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.926   0.862   0.785  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.045   1.018   1.745  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.717   2.030   2.809  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.337   1.365   1.028  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.469  -0.385   0.429  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.429  -0.551  -0.473  1.00  0.00           C  
HETATM   33  S1  UNL     1      -2.878  -2.217  -0.895  1.00  0.00           S  
HETATM   34  C28 UNL     1      -3.803  -3.466  -0.003  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.738   1.603  -3.046  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.970   1.741  -4.662  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.702   3.016  -3.395  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.263   0.493  -4.016  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.692   1.832  -3.033  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.702  -3.989  -3.106  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.507  -4.729  -1.956  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.025  -4.000  -3.490  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.272  -2.900  -0.831  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.520  -1.491   2.445  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.853  -2.514   0.978  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.072  -1.998   1.464  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.973  -1.554   1.525  1.00  0.00           H  
HETATM   48  H14 UNL     1       9.311  -0.983   1.560  1.00  0.00           H  
HETATM   49  H15 UNL     1      10.004   1.340   1.537  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.976   2.587   1.437  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.087   2.161   1.102  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.422   1.332   2.508  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.638   1.337   1.112  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.649   1.221  -0.394  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.783   2.655  -1.123  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.657   2.929   0.482  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.221   0.017   2.206  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.638   1.859   3.098  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.348   1.948   3.691  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.724   3.051   2.338  1.00  0.00           H  
HETATM   61  H27 UNL     1      -7.586   2.414   1.300  1.00  0.00           H  
HETATM   62  H28 UNL     1      -8.195   0.734   1.402  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.258   1.325  -0.059  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.931  -1.267   0.866  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.697  -3.747  -0.596  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.168  -4.384   0.083  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.068  -3.158   1.030  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   24
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   40   41   42
CONECT    8    9   43
CONECT    9   10   23   23
CONECT   10   11   22
CONECT   11   12   44   45
CONECT   12   13   13   46
CONECT   13   14   21
CONECT   14   15   15   20
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   49
CONECT   18   19   20   20
CONECT   20   50
CONECT   21   22   51   52
CONECT   22   53   54
CONECT   24   25   25   32
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   31
CONECT   28   29   30   57
CONECT   29   58   59   60
CONECT   30   61   62   63
CONECT   31   32   32   64
CONECT   32   33
CONECT   33   34
CONECT   34   65   66   67
END

HMDB0250521
     RDKit          3D
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-...
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.8007    1.9137   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.1422   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.3618   -1.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.5486   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.7260   -2.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -2.5741   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -3.8862   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.2031   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.9841   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.5705    0.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.5109    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.1594    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    0.1238    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    0.4314    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -0.4994    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587   -0.2105    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    1.1132    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913    2.0762    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    3.3704    1.4700 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291    1.7554    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    1.1558    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.8583    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.1925   -0.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5150   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.7818   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.9323    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    0.8622    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    1.0179    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    2.0295    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.3649    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.3846    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -0.5507   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -2.2174   -0.8951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -3.4660   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    1.6029   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    1.7406   -4.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.0160   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.4930   -4.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.8319   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -3.9887   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -4.7292   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.9997   -3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -2.9004   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.4913    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -2.5140    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -1.9976    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -1.5542    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3112   -0.9829    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    1.3404    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764    2.5873    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    2.1605    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3322    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.3368    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    1.2207   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.6549   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    2.9287    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    0.0169    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    1.8587    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    1.9476    3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    3.0509    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857    2.4138    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953    0.7336    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2577    1.3255   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -1.2669    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -3.7475   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -4.3841    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.1581    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  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  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
  9 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 23  4  1  0
 32 24  1  0
 22 10  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(N-(2-Methylthio-4-isopropylphenyl)-N-ethylamino)-4-(4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl)-6-methylpyrimidine	HMDB

Chemical Formula

C₂₈H₃₃FN₄S

Average Molecular Weight

476.66

Monoisotopic Molecular Weight

476.240996416

IUPAC Name

N-ethyl-4-[4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-6-methyl-N-[2-(methylsulfanyl)-4-(propan-2-yl)phenyl]pyrimidin-2-amine

Traditional Name

N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[4-isopropyl-2-(methylsulfanyl)phenyl]-6-methylpyrimidin-2-amine

CAS Registry Number

Not Available

SMILES

CCN(C1=NC(C)=CC(=N1)N1CCC(=CC1)C1=CC(F)=CC=C1)C1=C(SC)C=C(C=C1)C(C)C

InChI Identifier

InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3

InChI Key

DDSMCPASYQDKFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Cumene
Phenylpropane
Aryl thioether
Thiophenol ether
Aniline or substituted anilines
Dialkylarylamine
Aminopyrimidine
Fluorobenzene
Halobenzene
Alkylarylthioether
Imidolactam
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl fluoride
Hydropyridine
Pyrimidine
Heteroaromatic compound
Organoheterocyclic compound
Thioether
Azacycle
Sulfenyl compound
Organohalogen compound
Hydrocarbon derivative
Organofluoride
Organosulfur 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)

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	6.73	ALOGPS
logP	7.76	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	5.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.78 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.352	30932474
DeepCCS	[M-H]-	205.957	30932474
DeepCCS	[M-2H]-	238.84	30932474
DeepCCS	[M+Na]+	214.265	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-	CCN(C1=NC(C)=CC(=N1)N1CCC(=CC1)C1=CC(F)=CC=C1)C1=C(SC)C=C(C=C1)C(C)C	4663.4	Standard polar	33892256
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-	CCN(C1=NC(C)=CC(=N1)N1CCC(=CC1)C1=CC(F)=CC=C1)C1=C(SC)C=C(C=C1)C(C)C	3488.1	Standard non polar	33892256
2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-	CCN(C1=NC(C)=CC(=N1)N1CCC(=CC1)C1=CC(F)=CC=C1)C1=C(SC)C=C(C=C1)C(C)C	3817.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-0320900000-b60e05396eb7146e9509	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 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 - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 10V, Positive-QTOF	splash10-004i-0000900000-483ed5bc10f39edf0171	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 20V, Positive-QTOF	splash10-004i-0000900000-92e2d79ea21071cf34a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 40V, Positive-QTOF	splash10-0f6t-4093800000-75186ec6a8fb4e016a3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 10V, Negative-QTOF	splash10-004i-0000900000-ff9ec79c6780f7aa84c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 20V, Negative-QTOF	splash10-002b-0115900000-19fd620468a0928cdc94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- 40V, Negative-QTOF	splash10-0feb-1291300000-d089a7e041cb4d35bea5	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

8025026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9849313

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 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)- (HMDB0250521)

MOL for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

3D MOL for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

3D SDF for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

3D-SDF for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

PDB for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

3D PDB for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

SMILES for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

INCHI for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

Structure for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

3D Structure for HMDB0250521 (2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra