
 CHEMBL3342367

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.3297   -0.9679   -0.6476 C   0  0  0  0  0
    2.4694    0.1135   -0.2277 N   0  0  0  0  0
    3.0692    1.3656   -0.2134 C   0  0  0  0  0
    2.2594    2.3934   -0.4742 N   0  0  0  0  0
    2.7953    3.6361   -0.4421 C   0  0  0  0  0
    4.1392    3.8315   -0.1857 C   0  0  0  0  0
    4.9078    2.7147    0.0531 C   0  0  0  0  0
    4.3745    1.4858    0.0483 N   0  0  0  0  0
    6.2660    2.8962    0.3658 N   0  0  0  0  0
    6.9962    1.6608    0.6209 C   0  0  0  0  0
    8.4447    1.9844    0.9209 C   0  0  0  0  0
    8.7767    2.8335    1.9893 C   0  0  0  0  0
   10.1118    3.1197    2.2815 C   0  0  0  0  0
   11.1242    2.5535    1.5109 C   0  0  0  0  0
   10.8117    1.7047    0.4494 C   0  0  0  0  0
    9.4761    1.4200    0.1562 C   0  0  0  0  0
   12.7702    2.9011    1.8703 Cl  0  0  0  0  0
    1.8664    4.7689   -0.6688 C   0  0  0  0  0
    0.4997    4.5817   -0.8886 C   0  0  0  0  0
   -0.3278    5.6884   -1.0682 C   0  0  0  0  0
    0.2212    6.9618   -1.0243 C   0  0  0  0  0
    1.5823    7.0743   -0.8083 C   0  0  0  0  0
    2.4089    6.0190   -0.6351 N   0  0  0  0  0
    2.7495   -1.8959   -0.6819 H   0  0  0  0  0
    4.1536   -1.1275    0.0566 H   0  0  0  0  0
    3.7374   -0.7934   -1.6494 H   0  0  0  0  0
    1.6009    0.2137   -0.7393 H   0  0  0  0  0
    4.5682    4.8256   -0.1463 H   0  0  0  0  0
    6.7146    3.4664   -0.3451 H   0  0  0  0  0
    6.9415    0.9950   -0.2505 H   0  0  0  0  0
    6.5806    1.1273    1.4854 H   0  0  0  0  0
    7.9873    3.2771    2.5948 H   0  0  0  0  0
   10.3524    3.7809    3.1094 H   0  0  0  0  0
   11.6026    1.2597   -0.1486 H   0  0  0  0  0
    9.2477    0.7522   -0.6717 H   0  0  0  0  0
    0.0755    3.5820   -0.9116 H   0  0  0  0  0
   -1.3931    5.5530   -1.2339 H   0  0  0  0  0
   -0.3957    7.8441   -1.1530 H   0  0  0  0  0
    2.0613    8.0489   -0.7630 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342367

>  <PubChem CID>
118716410

>  <Formula>
C17H16ClN5

>  <Molecular Weight>
325.800000

>  <IUPAC Name>
4-N-[(4-chlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=NC(=CC(=N1)NCC2=CC=C(C=C2)Cl)C3=CC=CC=N3

>  <Isomeric SMILES>
CNC1=NC(=CC(=N1)NCC2=CC=C(C=C2)Cl)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C17H16ClN5/c1-19-17-22-15(14-4-2-3-9-20-14)10-16(23-17)21-11-12-5-7-13(18)8-6-12/h2-10H,11H2,1H3,(H2,19,21,22,23)

>  <InChI Key>
MBSODQQDZFLCRN-UHFFFAOYSA-N

