
 CHEMBL3342370

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.5869    0.3285    0.4946 C   0  0  0  0  0
    2.0152    0.3544    0.2773 N   0  0  0  0  0
    2.5739    1.6259    0.2304 C   0  0  0  0  0
    1.8604    2.6563   -0.2306 N   0  0  0  0  0
    2.4513    3.8726   -0.2449 C   0  0  0  0  0
    3.7534    4.0380    0.1832 C   0  0  0  0  0
    4.4210    2.9226    0.6394 C   0  0  0  0  0
    3.8283    1.7201    0.6817 N   0  0  0  0  0
    5.7275    3.0972    1.1347 N   0  0  0  0  0
    6.4037    1.8651    1.5171 C   0  0  0  0  0
    7.7819    2.2004    2.0503 C   0  0  0  0  0
    8.8353    2.6056    1.2124 C   0  0  0  0  0
   10.0904    2.9218    1.7405 C   0  0  0  0  0
   10.3038    2.8341    3.1128 C   0  0  0  0  0
    9.2748    2.4393    3.9628 C   0  0  0  0  0
    8.0190    2.1289    3.4352 C   0  0  0  0  0
   11.8483    3.2211    3.7636 Cl  0  0  0  0  0
    8.6306    2.7497   -0.4981 Cl  0  0  0  0  0
    1.6242    5.0119   -0.7052 C   0  0  0  0  0
    0.2938    4.8559   -1.1032 C   0  0  0  0  0
   -0.4458    5.9743   -1.4849 C   0  0  0  0  0
    0.1542    7.2243   -1.4676 C   0  0  0  0  0
    1.4772    7.3054   -1.0728 C   0  0  0  0  0
    2.2172    6.2385   -0.6958 N   0  0  0  0  0
    0.2605   -0.7089    0.6160 H   0  0  0  0  0
    0.0430    0.7417   -0.3616 H   0  0  0  0  0
    0.3045    0.8739    1.4017 H   0  0  0  0  0
    2.5717   -0.1740    0.9403 H   0  0  0  0  0
    4.2257    5.0123    0.1852 H   0  0  0  0  0
    6.2690    3.6148    0.4442 H   0  0  0  0  0
    6.4972    1.1699    0.6724 H   0  0  0  0  0
    5.8349    1.3453    2.2986 H   0  0  0  0  0
   10.8968    3.2387    1.0840 H   0  0  0  0  0
    9.4400    2.3759    5.0361 H   0  0  0  0  0
    7.2196    1.8352    4.1142 H   0  0  0  0  0
   -0.1695    3.8740   -1.1092 H   0  0  0  0  0
   -1.4831    5.8646   -1.7882 H   0  0  0  0  0
   -0.3944    8.1147   -1.7543 H   0  0  0  0  0
    1.9944    8.2599   -1.0437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 19  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  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
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342370

>  <PubChem CID>
86277841

>  <Formula>
C17H15Cl2N5

>  <Molecular Weight>
360.242000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H15Cl2N5/c1-20-17-23-15(14-4-2-3-7-21-14)9-16(24-17)22-10-11-5-6-12(18)8-13(11)19/h2-9H,10H2,1H3,(H2,20,22,23,24)

>  <InChI Key>
HOVRMCPKCWLHJS-UHFFFAOYSA-N

