
 CHEMBL455016

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.6792   -1.4900    1.2334 C   0  0  0  0  0
    2.5573   -0.8658    0.1314 C   0  0  0  0  0
    4.0044   -1.3650    0.3405 C   0  0  0  0  0
    2.0843   -1.3622   -1.2492 C   0  0  0  0  0
    2.4728    0.6627    0.1984 C   0  0  0  0  0
    1.2731    1.3228    0.0070 C   0  0  0  0  0
    1.2768    2.7030    0.0897 C   0  0  0  0  0
    2.4021    3.3824    0.3524 N   0  0  0  0  0
    3.5323    2.6848    0.5054 C   0  0  0  0  0
    3.6055    1.3501    0.4475 N   0  0  0  0  0
    4.7367    3.3376    0.7317 N   0  0  0  0  0
    4.6223    4.5720    1.4720 C   0  0  0  0  0
    0.0580    3.3929   -0.1207 N   0  0  0  0  0
   -0.2410    3.4604   -1.5687 C   0  0  0  0  0
   -1.5620    4.2293   -1.8193 C   0  0  0  0  0
   -1.6529    5.5681   -1.1930 N   0  0  0  0  0
   -1.2865    5.4488    0.2384 C   0  0  0  0  0
    0.0552    4.7284    0.5140 C   0  0  0  0  0
   -0.8054    6.5404   -1.8820 C   0  0  0  0  0
    0.6205   -1.2371    1.1078 H   0  0  0  0  0
    1.9843   -1.1419    2.2273 H   0  0  0  0  0
    1.7537   -2.5836    1.2252 H   0  0  0  0  0
    4.3960   -1.0644    1.3195 H   0  0  0  0  0
    4.6805   -0.9680   -0.4260 H   0  0  0  0  0
    4.0567   -2.4588    0.2891 H   0  0  0  0  0
    1.0327   -1.1182   -1.4363 H   0  0  0  0  0
    2.1823   -2.4508   -1.3323 H   0  0  0  0  0
    2.6749   -0.9110   -2.0553 H   0  0  0  0  0
    0.3495    0.7927   -0.1841 H   0  0  0  0  0
    5.3613    2.6411    1.1212 H   0  0  0  0  0
    4.0712    5.3323    0.9079 H   0  0  0  0  0
    5.6241    4.9724    1.6593 H   0  0  0  0  0
    4.1383    4.4187    2.4434 H   0  0  0  0  0
   -0.3554    2.4513   -1.9846 H   0  0  0  0  0
    0.5801    3.9506   -2.1095 H   0  0  0  0  0
   -1.7408    4.3077   -2.8985 H   0  0  0  0  0
   -2.3907    3.6250   -1.4260 H   0  0  0  0  0
   -1.2743    6.4415    0.7052 H   0  0  0  0  0
   -2.0898    4.8942    0.7418 H   0  0  0  0  0
    0.8788    5.3534    0.1458 H   0  0  0  0  0
    0.1720    4.6209    1.5997 H   0  0  0  0  0
   -0.9098    7.5286   -1.4210 H   0  0  0  0  0
   -1.1237    6.6484   -2.9246 H   0  0  0  0  0
    0.2561    6.2752   -1.8788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  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
 19 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL455016

>  <PubChem CID>
25130580

>  <Formula>
C14H25N5

>  <Molecular Weight>
263.389000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H25N5/c1-14(2,3)11-10-12(17-13(15-4)16-11)19-8-6-18(5)7-9-19/h10H,6-9H2,1-5H3,(H,15,16,17)

>  <InChI Key>
DAZPCCGCHIXHEO-UHFFFAOYSA-N

