
 CHEMBL3701985

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2226   -2.7038   -0.9646 C   0  0  0  0  0
    2.3587   -1.7500   -0.7019 C   0  0  0  0  0
    2.1437   -0.3604   -0.5738 C   0  0  0  0  0
    3.2544    0.4453   -0.2918 C   0  0  0  0  0
    4.5345   -0.0925   -0.1362 C   0  0  0  0  0
    4.7541   -1.4698   -0.2371 C   0  0  0  0  0
    3.6546   -2.2850   -0.5323 C   0  0  0  0  0
    6.1608   -1.9972   -0.0004 C   0  0  0  0  0
    6.3634   -3.5333    0.1246 C   0  0  0  0  0
    6.3190   -4.2607   -1.1600 N   0  0  0  0  0
    7.2403   -3.6106   -2.1053 C   0  0  0  0  0
    6.9711   -2.1053   -2.2344 C   0  0  0  0  0
    7.0790   -1.4435   -0.9670 O   0  0  0  0  0
    0.8454    0.1678   -0.6393 N   0  0  0  0  0
    0.2966    1.3724   -0.2089 C   0  0  0  0  0
    0.9825    2.2083    0.5833 N   0  0  0  0  0
    0.3640    3.3362    0.9855 C   0  0  0  0  0
   -0.9196    3.7016    0.6364 C   0  0  0  0  0
   -1.5338    2.7628   -0.1703 C   0  0  0  0  0
   -0.9660    1.6110   -0.5971 N   0  0  0  0  0
   -1.5847    4.9583    1.1203 C   0  0  0  0  0
   -0.8739    6.2876    0.9987 C   0  0  0  0  0
   -2.0615    5.9964    0.1324 C   0  0  0  0  0
    0.6518   -2.3929   -1.8452 H   0  0  0  0  0
    0.5605   -2.7482   -0.0941 H   0  0  0  0  0
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    3.1475    1.5224   -0.1989 H   0  0  0  0  0
    5.3657    0.5783    0.0737 H   0  0  0  0  0
    3.7905   -3.3600   -0.6319 H   0  0  0  0  0
    6.4699   -1.5807    0.9682 H   0  0  0  0  0
    5.6268   -3.9644    0.8115 H   0  0  0  0  0
    7.3520   -3.7111    0.5685 H   0  0  0  0  0
    6.6143   -5.2246   -1.0103 H   0  0  0  0  0
    8.2698   -3.7681   -1.7611 H   0  0  0  0  0
    7.1416   -4.0868   -3.0859 H   0  0  0  0  0
    7.7178   -1.6572   -2.8981 H   0  0  0  0  0
    5.9867   -1.9111   -2.6753 H   0  0  0  0  0
    0.1526   -0.3553   -1.1501 H   0  0  0  0  0
    0.9652    3.9689    1.6331 H   0  0  0  0  0
   -2.5552    2.9140   -0.5117 H   0  0  0  0  0
   -2.2000    4.8356    2.0110 H   0  0  0  0  0
    0.0969    6.3324    0.5167 H   0  0  0  0  0
   -0.9934    7.0003    1.8075 H   0  0  0  0  0
   -2.9863    6.5188    0.3511 H   0  0  0  0  0
   -1.8835    5.8421   -0.9262 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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 21 23  1  0  0  0
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 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701985

>  <PubChem CID>
68325459

>  <Formula>
C18H22N4O

>  <Molecular Weight>
310.401000

>  <IUPAC Name>
5-cyclopropyl-N-(2-methyl-4-morpholin-2-ylphenyl)pyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <InChI Std. ID>
InChI=1S/C18H22N4O/c1-12-8-14(17-11-19-6-7-23-17)4-5-16(12)22-18-20-9-15(10-21-18)13-2-3-13/h4-5,8-10,13,17,19H,2-3,6-7,11H2,1H3,(H,20,21,22)

>  <InChI Key>
JOUBDIHHQWSQRJ-UHFFFAOYSA-N

