
 CHEMBL3641730

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.2898    6.1145    0.3022 C   0  0  0  0  0
    4.1566    6.5537   -0.7374 O   0  0  0  0  0
    5.1351    5.6335   -1.0642 C   0  0  0  0  0
    5.9794    5.9992   -2.0727 C   0  0  0  0  0
    6.9302    5.0657   -2.3639 C   0  0  0  0  0
    7.0584    3.8885   -1.7413 N   0  0  0  0  0
    6.1878    3.6190   -0.7642 C   0  0  0  0  0
    5.2103    4.4631   -0.4026 N   0  0  0  0  0
    6.2236    2.4036   -0.0844 N   0  0  0  0  0
    7.1232    1.3318   -0.1221 C   0  0  0  0  0
    8.3917    1.4170   -0.7008 C   0  0  0  0  0
    9.2343    0.3035   -0.7894 C   0  0  0  0  0
    8.8295   -0.9449   -0.3100 C   0  0  0  0  0
    7.5593   -1.0373    0.2788 C   0  0  0  0  0
    6.7211    0.0825    0.3681 C   0  0  0  0  0
    9.7000   -2.1896   -0.4012 C   0  0  0  0  0
   11.0114   -2.1058   -1.2348 C   0  0  0  0  0
   12.0961   -1.3473   -0.5795 N   0  0  0  0  0
   12.2924   -1.8721    0.7797 C   0  0  0  0  0
   10.9849   -1.9248    1.5834 C   0  0  0  0  0
    9.9816   -2.7053    0.9175 O   0  0  0  0  0
    8.0792    5.3378   -3.6069 Cl  0  0  0  0  0
    2.5581    6.9085    0.4808 H   0  0  0  0  0
    3.8395    5.9511    1.2351 H   0  0  0  0  0
    2.7401    5.2150    0.0049 H   0  0  0  0  0
    5.8972    6.9419   -2.5908 H   0  0  0  0  0
    5.4488    2.3336    0.5570 H   0  0  0  0  0
    8.7685    2.3605   -1.0849 H   0  0  0  0  0
   10.2146    0.4470   -1.2368 H   0  0  0  0  0
    7.2145   -1.9922    0.6718 H   0  0  0  0  0
    5.7375   -0.0408    0.8143 H   0  0  0  0  0
    9.0804   -2.9519   -0.8929 H   0  0  0  0  0
   10.8127   -1.6729   -2.2216 H   0  0  0  0  0
   11.3779   -3.1269   -1.4037 H   0  0  0  0  0
   12.9567   -1.4541   -1.1145 H   0  0  0  0  0
   12.7176   -2.8805    0.7102 H   0  0  0  0  0
   13.0180   -1.2418    1.3043 H   0  0  0  0  0
   11.1730   -2.3996    2.5519 H   0  0  0  0  0
   10.6003   -0.9189    1.7862 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641730

>  <PubChem CID>
86766842

>  <Formula>
C15H17ClN4O2

>  <Molecular Weight>
320.777000

>  <IUPAC Name>
4-chloro-6-methoxy-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=NC(=N1)NC2=CC=C(C=C2)C3CNCCO3)Cl

>  <Isomeric SMILES>
COC1=CC(=NC(=N1)NC2=CC=C(C=C2)[C@@H]3CNCCO3)Cl

>  <InChI Std. ID>
InChI=1S/C15H17ClN4O2/c1-21-14-8-13(16)19-15(20-14)18-11-4-2-10(3-5-11)12-9-17-6-7-22-12/h2-5,8,12,17H,6-7,9H2,1H3,(H,18,19,20)/t12-/m0/s1

>  <InChI Key>
IRVWWOUMOANUBX-LBPRGKRZSA-N

