
 CHEMBL3641693

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.1437    4.9908    3.7186 C   0  0  0  0  0
    2.5413    5.2026    3.5674 O   0  0  0  0  0
    3.2047    4.0200    3.1260 C   0  0  0  0  0
    4.6689    4.3444    2.8505 C   0  0  0  0  0
    5.3139    3.1630    2.3771 O   0  0  0  0  0
    6.5489    3.3170    1.8370 C   0  0  0  0  0
    7.1689    2.1927    1.3470 C   0  0  0  0  0
    8.3930    2.1871    0.7823 N   0  0  0  0  0
    9.0374    3.3605    0.6903 C   0  0  0  0  0
    8.5110    4.5203    1.1196 N   0  0  0  0  0
    7.2880    4.4686    1.6967 C   0  0  0  0  0
   10.3049    3.4512    0.1217 N   0  0  0  0  0
   11.3375    2.5102    0.0065 C   0  0  0  0  0
   12.5047    2.8690   -0.6813 C   0  0  0  0  0
   13.5641    1.9661   -0.8465 C   0  0  0  0  0
   13.4800    0.6650   -0.3400 C   0  0  0  0  0
   12.3010    0.2960    0.3222 C   0  0  0  0  0
   11.2456    1.1997    0.4795 C   0  0  0  0  0
   14.5897   -0.3665   -0.4661 C   0  0  0  0  0
   15.8238   -0.0196   -1.3438 C   0  0  0  0  0
   16.7605    0.9392   -0.7233 N   0  0  0  0  0
   17.1053    0.4623    0.6255 C   0  0  0  0  0
   15.8615    0.1658    1.4740 C   0  0  0  0  0
   15.0162   -0.8061    0.8425 O   0  0  0  0  0
    0.6916    5.9213    4.0717 H   0  0  0  0  0
    0.9516    4.2043    4.4545 H   0  0  0  0  0
    0.6927    4.7272    2.7570 H   0  0  0  0  0
    2.7360    3.6420    2.2092 H   0  0  0  0  0
    3.1261    3.2368    3.8894 H   0  0  0  0  0
    5.1543    4.6944    3.7702 H   0  0  0  0  0
    4.7079    5.1495    2.1067 H   0  0  0  0  0
    6.6857    1.2216    1.3977 H   0  0  0  0  0
    6.9353    5.4332    2.0462 H   0  0  0  0  0
   10.5948    4.4187    0.1244 H   0  0  0  0  0
   12.6062    3.8685   -1.0978 H   0  0  0  0  0
   14.4548    2.3098   -1.3662 H   0  0  0  0  0
   12.2001   -0.7062    0.7354 H   0  0  0  0  0
   10.3621    0.8554    1.0077 H   0  0  0  0  0
   14.1254   -1.2448   -0.9352 H   0  0  0  0  0
   15.5065    0.3634   -2.3198 H   0  0  0  0  0
   16.3795   -0.9478   -1.5324 H   0  0  0  0  0
   17.6074    0.9947   -1.2876 H   0  0  0  0  0
   17.7084   -0.4493    0.5346 H   0  0  0  0  0
   17.7195    1.2178    1.1260 H   0  0  0  0  0
   16.1689   -0.2503    2.4391 H   0  0  0  0  0
   15.2925    1.0792    1.6823 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
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641693

>  <PubChem CID>
68325471

>  <Formula>
C17H22N4O3

>  <Molecular Weight>
330.388000

>  <IUPAC Name>
5-(2-methoxyethoxy)-N-[4-[(2R)-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-/m0/s1

>  <InChI Key>
BTISYLVPHUYZBS-INIZCTEOSA-N

