
 CHEMBL1802283

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.0289   -1.9379    3.6445 C   0  0  0  0  0
   -0.0922   -1.6361    2.2871 C   0  0  0  0  0
    1.0766   -1.5999    1.5203 C   0  0  0  0  0
    2.3312   -1.8222    2.1024 C   0  0  0  0  0
    2.3659   -2.1825    3.4569 C   0  0  0  0  0
    1.2013   -2.2232    4.2282 C   0  0  0  0  0
    3.5303   -1.8276    1.3764 N   0  0  0  0  0
    3.6115   -1.0079    0.1742 C   0  0  0  0  0
    5.0584   -0.6925   -0.1384 C   0  0  0  0  0
    5.5226    0.6283   -0.0698 C   0  0  0  0  0
    6.8456    0.9323   -0.3906 C   0  0  0  0  0
    7.7336   -0.0770   -0.7896 C   0  0  0  0  0
    7.2834   -1.4033   -0.8138 C   0  0  0  0  0
    5.9575   -1.7081   -0.4955 C   0  0  0  0  0
    9.1476    0.2779   -1.1864 C   0  0  0  0  0
   10.0226    0.1962   -0.0386 N   0  0  0  0  0
   11.1743    0.9629   -0.1602 C   0  0  0  0  0
   11.7111    1.1946   -1.3682 N   0  0  0  0  0
   12.8058    1.9784   -1.4145 C   0  0  0  0  0
   13.3855    2.5320   -0.3023 C   0  0  0  0  0
   12.7685    2.2325    0.8843 C   0  0  0  0  0
   11.6650    1.4639    0.9799 N   0  0  0  0  0
   -0.9362   -1.9659    4.2423 H   0  0  0  0  0
   -1.0528   -1.4383    1.8201 H   0  0  0  0  0
    0.9838   -1.3906    0.4592 H   0  0  0  0  0
    3.3142   -2.4248    3.9300 H   0  0  0  0  0
    1.2592   -2.4831    5.2816 H   0  0  0  0  0
    4.3344   -1.6929    1.9845 H   0  0  0  0  0
    3.0645   -0.0662    0.3020 H   0  0  0  0  0
    3.1702   -1.5343   -0.6796 H   0  0  0  0  0
    4.8522    1.4336    0.2240 H   0  0  0  0  0
    7.1795    1.9670   -0.3418 H   0  0  0  0  0
    7.9653   -2.2058   -1.0891 H   0  0  0  0  0
    5.6205   -2.7424   -0.5312 H   0  0  0  0  0
    9.1313    1.2837   -1.6278 H   0  0  0  0  0
    9.4899   -0.4097   -1.9730 H   0  0  0  0  0
    9.6075    0.4387    0.8528 H   0  0  0  0  0
   13.2083    2.1513   -2.4057 H   0  0  0  0  0
   14.2637    3.1550   -0.3574 H   0  0  0  0  0
   13.1484    2.6130    1.8299 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802283

>  <PubChem CID>
49857287

>  <Formula>
C18H18N4

>  <Molecular Weight>
290.370000

>  <IUPAC Name>
N-[[4-(anilinomethyl)phenyl]methyl]pyrimidin-2-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H18N4/c1-2-5-17(6-3-1)21-13-15-7-9-16(10-8-15)14-22-18-19-11-4-12-20-18/h1-12,21H,13-14H2,(H,19,20,22)

>  <InChI Key>
CSOMGVRYWMTYFA-UHFFFAOYSA-N

