
 CHEMBL3641692

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.7977    0.3967    0.7002 C   0  0  0  0  0
    3.0463    1.7624    1.0104 O   0  0  0  0  0
    4.1845    1.9082    1.8578 C   0  0  0  0  0
    4.4145    3.3930    2.1424 C   0  0  0  0  0
    5.5537    3.5892    2.9926 O   0  0  0  0  0
    6.7257    3.6167    2.3085 C   0  0  0  0  0
    7.7108    2.7097    2.6028 C   0  0  0  0  0
    8.8888    2.6544    1.9520 N   0  0  0  0  0
    9.1117    3.5608    0.9851 C   0  0  0  0  0
    8.2349    4.5331    0.6772 N   0  0  0  0  0
    7.0617    4.5409    1.3491 C   0  0  0  0  0
   10.2888    3.5526    0.2413 N   0  0  0  0  0
   11.2698    2.5723    0.0482 C   0  0  0  0  0
   12.4506    2.9104   -0.6259 C   0  0  0  0  0
   13.4888    1.9821   -0.7896 C   0  0  0  0  0
   13.3899    0.6885   -0.2568 C   0  0  0  0  0
   12.2101    0.3496    0.4114 C   0  0  0  0  0
   11.1753    1.2779    0.5647 C   0  0  0  0  0
   14.5453   -0.2864   -0.4190 C   0  0  0  0  0
   14.7987   -1.2699    0.7612 C   0  0  0  0  0
   13.9093   -2.4479    0.7924 N   0  0  0  0  0
   13.9036   -3.0787   -0.5341 C   0  0  0  0  0
   13.5588   -2.0801   -1.6479 C   0  0  0  0  0
   14.4739   -0.9777   -1.6805 O   0  0  0  0  0
    1.9383    0.3478    0.0263 H   0  0  0  0  0
    2.5621   -0.1638    1.6098 H   0  0  0  0  0
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    4.0247    1.3697    2.7998 H   0  0  0  0  0
    3.5430    3.7915    2.6751 H   0  0  0  0  0
    4.4734    3.9683    1.2101 H   0  0  0  0  0
    7.5751    1.9619    3.3777 H   0  0  0  0  0
    6.3877    5.3476    1.0790 H   0  0  0  0  0
   10.2854    4.3256   -0.4062 H   0  0  0  0  0
   12.5821    3.9126   -1.0267 H   0  0  0  0  0
   14.3853    2.2842   -1.3270 H   0  0  0  0  0
   12.0671   -0.6436    0.8281 H   0  0  0  0  0
   10.2847    0.9498    1.0913 H   0  0  0  0  0
   15.4545    0.3266   -0.4812 H   0  0  0  0  0
   14.7291   -0.7406    1.7183 H   0  0  0  0  0
   15.8281   -1.6424    0.6762 H   0  0  0  0  0
   14.2513   -3.1104    1.4874 H   0  0  0  0  0
   14.8916   -3.5142   -0.7250 H   0  0  0  0  0
   13.1743   -3.8956   -0.5365 H   0  0  0  0  0
   13.6257   -2.5844   -2.6175 H   0  0  0  0  0
   12.5324   -1.7101   -1.5510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
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  9 12  1  0  0  0
 10 11  2  0  0  0
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 15 16  2  0  0  0
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 19 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3641692

>  <PubChem CID>
68325562

>  <Formula>
C17H22N4O3

>  <Molecular Weight>
330.388000

>  <IUPAC Name>
5-(2-methoxyethoxy)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCOC1=CN=C(N=C1)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
COCCOC1=CN=C(N=C1)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C17H22N4O3/c1-22-8-9-23-15-10-19-17(20-11-15)21-14-4-2-13(3-5-14)16-12-18-6-7-24-16/h2-5,10-11,16,18H,6-9,12H2,1H3,(H,19,20,21)/t16-/m1/s1

>  <InChI Key>
BTISYLVPHUYZBS-MRXNPFEDSA-N

