
 CHEMBL493261

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.5346   -0.0474    1.5022 C   0  0  0  0  0
    2.2506    0.1748    0.1553 C   0  0  0  0  0
    3.3745   -0.8779    0.0391 C   0  0  0  0  0
    1.2608   -0.0620   -1.0015 C   0  0  0  0  0
    2.8061    1.6013    0.0891 C   0  0  0  0  0
    1.9778    2.7014    0.1687 C   0  0  0  0  0
    2.5818    3.9334    0.1117 C   0  0  0  0  0
    3.9027    4.0920    0.0084 N   0  0  0  0  0
    4.6641    2.9901   -0.0688 C   0  0  0  0  0
    4.1405    1.7525   -0.0413 N   0  0  0  0  0
    6.0466    3.1362   -0.2094 N   0  0  0  0  0
    6.8085    1.9108    0.0699 C   0  0  0  0  0
    8.3229    2.1333   -0.1534 C   0  0  0  0  0
    8.9023    3.3097    0.5311 N   0  0  0  0  0
    8.0944    4.4983    0.1819 C   0  0  0  0  0
    6.5695    4.3635    0.4067 C   0  0  0  0  0
    8.9726    3.1109    1.9767 C   0  0  0  0  0
    1.8170    5.0988    0.1988 N   0  0  0  0  0
    0.6697    0.6147    1.6221 H   0  0  0  0  0
    2.2105    0.1396    2.3452 H   0  0  0  0  0
    1.1686   -1.0766    1.5894 H   0  0  0  0  0
    4.1059   -0.7774    0.8505 H   0  0  0  0  0
    3.9157   -0.7853   -0.9103 H   0  0  0  0  0
    2.9702   -1.8959    0.0877 H   0  0  0  0  0
    0.3896    0.5997   -0.9396 H   0  0  0  0  0
    0.8854   -1.0918   -0.9946 H   0  0  0  0  0
    1.7383    0.1131   -1.9728 H   0  0  0  0  0
    0.9065    2.6136    0.2830 H   0  0  0  0  0
    6.4961    1.1011   -0.6023 H   0  0  0  0  0
    6.6352    1.5790    1.1018 H   0  0  0  0  0
    8.8716    1.2267    0.1307 H   0  0  0  0  0
    8.4984    2.2568   -1.2307 H   0  0  0  0  0
    8.4668    5.3764    0.7239 H   0  0  0  0  0
    8.2672    4.7150   -0.8808 H   0  0  0  0  0
    6.3562    4.3672    1.4838 H   0  0  0  0  0
    6.0979    5.2518   -0.0324 H   0  0  0  0  0
    9.4406    3.9776    2.4570 H   0  0  0  0  0
    9.6053    2.2470    2.2108 H   0  0  0  0  0
    7.9957    2.9516    2.4444 H   0  0  0  0  0
    2.4602    5.8796    0.0887 H   0  0  0  0  0
    1.0904    5.1173   -0.5077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493261

>  <PubChem CID>
25133971

>  <Formula>
C13H23N5

>  <Molecular Weight>
249.362000

>  <IUPAC Name>
6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC(=NC(=N1)N2CCN(CC2)C)N

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=NC(=N1)N2CCN(CC2)C)N

>  <InChI Std. ID>
InChI=1S/C13H23N5/c1-13(2,3)10-9-11(14)16-12(15-10)18-7-5-17(4)6-8-18/h9H,5-8H2,1-4H3,(H2,14,15,16)

>  <InChI Key>
HSRNCGXLIVAXQJ-UHFFFAOYSA-N

