
 CHEMBL489663

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.7323    0.6852   -0.1495 C   0  0  0  0  0
    2.2401    0.3931   -0.0110 C   0  0  0  0  0
    2.4637   -0.3983    1.2895 C   0  0  0  0  0
    2.6817   -0.4567   -1.2158 C   0  0  0  0  0
    3.0692    1.6747    0.0299 C   0  0  0  0  0
    2.4322    2.8564   -0.0642 N   0  0  0  0  0
    3.1583    3.9881   -0.0263 C   0  0  0  0  0
    4.5355    3.9227    0.0621 C   0  0  0  0  0
    5.1114    2.6761    0.1475 C   0  0  0  0  0
    4.4025    1.5477    0.1488 N   0  0  0  0  0
    6.4955    2.5402    0.2718 N   0  0  0  0  0
    2.5040    5.2332   -0.1304 N   0  0  0  0  0
    2.8749    6.2057    0.9191 C   0  0  0  0  0
    2.1585    7.5609    0.6980 C   0  0  0  0  0
    0.6907    7.4911    0.5366 N   0  0  0  0  0
    0.3795    6.4883   -0.5070 C   0  0  0  0  0
    1.0414    5.1032   -0.3172 C   0  0  0  0  0
    0.0244    7.1796    1.7993 C   0  0  0  0  0
    0.5131    1.2373   -1.0712 H   0  0  0  0  0
    0.3597    1.2815    0.6918 H   0  0  0  0  0
    0.1509   -0.2438   -0.1771 H   0  0  0  0  0
    2.1806    0.1940    2.1677 H   0  0  0  0  0
    3.5138   -0.6876    1.4141 H   0  0  0  0  0
    1.8677   -1.3182    1.3000 H   0  0  0  0  0
    2.5563    0.0932   -2.1561 H   0  0  0  0  0
    2.0935   -1.3788   -1.2865 H   0  0  0  0  0
    3.7366   -0.7463   -1.1443 H   0  0  0  0  0
    5.1533    4.8081    0.0511 H   0  0  0  0  0
    6.6962    1.5428    0.2745 H   0  0  0  0  0
    6.9830    3.0162   -0.4788 H   0  0  0  0  0
    3.9511    6.4095    0.9089 H   0  0  0  0  0
    2.6220    5.8062    1.9092 H   0  0  0  0  0
    2.4130    8.2467    1.5157 H   0  0  0  0  0
    2.5692    8.0223   -0.2104 H   0  0  0  0  0
   -0.7071    6.3659   -0.5951 H   0  0  0  0  0
    0.7089    6.8997   -1.4705 H   0  0  0  0  0
    0.5854    4.5985    0.5447 H   0  0  0  0  0
    0.8261    4.5077   -1.2139 H   0  0  0  0  0
   -1.0626    7.1707    1.6630 H   0  0  0  0  0
    0.2380    7.9566    2.5418 H   0  0  0  0  0
    0.3212    6.2156    2.2238 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
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 17  1  0  0  0
 12 13  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 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  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
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489663

>  <PubChem CID>
25130573

>  <Formula>
C13H23N5

>  <Molecular Weight>
249.362000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

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

>  <InChI Key>
HXHXJWQTDRSZKC-UHFFFAOYSA-N

