
 CHEMBL493100

 46 46  0  0  0  0  0  0  0  0999 V2000
    3.0812   -1.1552   -1.7865 C   0  0  0  0  0
    3.6784   -0.7047   -0.4380 C   0  0  0  0  0
    2.8213   -1.2540    0.7174 C   0  0  0  0  0
    5.0892   -1.3242   -0.3226 C   0  0  0  0  0
    3.7282    0.8250   -0.3660 C   0  0  0  0  0
    2.5868    1.5891   -0.5427 C   0  0  0  0  0
    2.7174    2.9671   -0.5169 C   0  0  0  0  0
    3.9123    3.5409   -0.3088 N   0  0  0  0  0
    4.9653    2.7412   -0.1507 C   0  0  0  0  0
    4.9232    1.4084   -0.1482 N   0  0  0  0  0
    6.1907    3.3392    0.0693 N   0  0  0  0  0
    1.5737    3.7627   -0.7786 N   0  0  0  0  0
    0.6257    3.7037    0.3361 C   0  0  0  0  0
    1.8999    5.1387   -1.2162 C   0  0  0  0  0
    2.4479    5.1349   -2.6483 C   0  0  0  0  0
    2.6934    6.5432   -3.2022 C   0  0  0  0  0
    3.5999    7.3875   -2.4049 N   0  0  0  0  0
    4.9427    6.8075   -2.3019 C   0  0  0  0  0
    3.6860    8.7245   -2.9988 C   0  0  0  0  0
    3.6483   -0.7401   -2.6280 H   0  0  0  0  0
    2.0396   -0.8369   -1.9036 H   0  0  0  0  0
    3.0951   -2.2470   -1.8799 H   0  0  0  0  0
    1.7846   -0.9030    0.6614 H   0  0  0  0  0
    3.2210   -0.9429    1.6900 H   0  0  0  0  0
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    6.7811    2.6977    0.5794 H   0  0  0  0  0
    6.0388    4.2527    0.4730 H   0  0  0  0  0
    0.2909    2.6796    0.5350 H   0  0  0  0  0
   -0.2740    4.2807    0.0928 H   0  0  0  0  0
    1.0578    4.1203    1.2532 H   0  0  0  0  0
    2.5778    5.6346   -0.5103 H   0  0  0  0  0
    0.9759    5.7319   -1.2173 H   0  0  0  0  0
    1.7246    4.6302   -3.3028 H   0  0  0  0  0
    3.3672    4.5433   -2.7204 H   0  0  0  0  0
    1.7178    7.0422   -3.2697 H   0  0  0  0  0
    3.0674    6.4494   -4.2306 H   0  0  0  0  0
    4.9283    5.8697   -1.7395 H   0  0  0  0  0
    5.6088    7.4778   -1.7465 H   0  0  0  0  0
    5.3883    6.6192   -3.2850 H   0  0  0  0  0
    2.6969    9.1945   -3.0352 H   0  0  0  0  0
    4.0949    8.6996   -4.0155 H   0  0  0  0  0
    4.3193    9.3778   -2.3883 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
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  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
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  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 12  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
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 19 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL493100

>  <PubChem CID>
25128829

>  <Formula>
C14H27N5

>  <Molecular Weight>
265.405000

>  <IUPAC Name>
6-tert-butyl-4-N-[3-(dimethylamino)propyl]-4-N-methylpyrimidine-2,4-diamine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H27N5/c1-14(2,3)11-10-12(17-13(15)16-11)19(6)9-7-8-18(4)5/h10H,7-9H2,1-6H3,(H2,15,16,17)

>  <InChI Key>
HHUOEIIRDZFYGY-UHFFFAOYSA-N

