
 CHEMBL447151

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.5446   -1.1179    0.3618 C   0  0  0  0  0
    2.9202   -0.4561    0.1179 C   0  0  0  0  0
    3.8235   -0.8224    1.3145 C   0  0  0  0  0
    3.5073   -1.0720   -1.1686 C   0  0  0  0  0
    2.8416    1.0725   -0.0225 C   0  0  0  0  0
    1.7197    1.8031    0.0284 C   0  0  0  0  0
    1.8330    3.2878   -0.1119 C   0  0  0  0  0
    2.9862    3.8540   -0.3347 N   0  0  0  0  0
    4.1224    3.0998   -0.4067 C   0  0  0  0  0
    5.2322    3.5840   -0.6131 O   0  0  0  0  0
    4.0183    1.7452   -0.2295 N   0  0  0  0  0
    0.6909    4.0948   -0.0261 N   0  0  0  0  0
    0.8566    5.5449   -0.2963 C   0  0  0  0  0
   -0.4958    6.2425   -0.5532 C   0  0  0  0  0
   -1.5346    6.0153    0.4736 N   0  0  0  0  0
   -1.6591    4.5628    0.6994 C   0  0  0  0  0
   -0.3378    3.8201    0.9974 C   0  0  0  0  0
   -1.2375    6.7348    1.7104 C   0  0  0  0  0
    0.8566   -0.9366   -0.4722 H   0  0  0  0  0
    1.0758   -0.7451    1.2801 H   0  0  0  0  0
    1.6427   -2.2049    0.4679 H   0  0  0  0  0
    3.4491   -0.3765    2.2436 H   0  0  0  0  0
    4.8543   -0.4792    1.1722 H   0  0  0  0  0
    3.8644   -1.9082    1.4608 H   0  0  0  0  0
    2.9000   -0.8131   -2.0441 H   0  0  0  0  0
    3.5431   -2.1659   -1.1016 H   0  0  0  0  0
    4.5303   -0.7286   -1.3594 H   0  0  0  0  0
    0.7377    1.3733    0.1404 H   0  0  0  0  0
    4.9015    1.2582   -0.2948 H   0  0  0  0  0
    1.4752    5.6923   -1.1900 H   0  0  0  0  0
    1.3736    6.0162    0.5484 H   0  0  0  0  0
   -0.3332    7.3188   -0.6898 H   0  0  0  0  0
   -0.8933    5.8818   -1.5114 H   0  0  0  0  0
   -2.3773    4.3696    1.5058 H   0  0  0  0  0
   -2.1056    4.1229   -0.2027 H   0  0  0  0  0
    0.0488    4.1084    1.9820 H   0  0  0  0  0
   -0.5747    2.7535    1.0468 H   0  0  0  0  0
   -2.0394    6.5797    2.4409 H   0  0  0  0  0
   -1.1936    7.8130    1.5214 H   0  0  0  0  0
   -0.2935    6.4329    2.1747 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 11  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 12  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 29  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL447151

>  <PubChem CID>
25128832

>  <Formula>
C13H22N4O

>  <Molecular Weight>
250.346000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C13H22N4O/c1-13(2,3)10-9-11(15-12(18)14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18)

>  <InChI Key>
HYOJOLVJNZFEQY-UHFFFAOYSA-N

