
 CHEMBL3701918

 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.4907   -0.8674   -1.1264 C   0  0  0  0  0
   -2.8988   -2.1280   -0.4807 C   0  0  0  0  0
   -1.4654   -2.0938   -0.4602 O   0  0  0  0  0
   -0.9568   -0.9254    0.2211 C   0  0  0  0  0
   -1.5737    0.3603   -0.4024 C   0  0  0  0  0
   -3.0539    0.3656   -0.4474 N   0  0  0  0  0
   -1.0542   -1.1059    1.7298 C   0  0  0  0  0
   -0.5678   -2.2887    2.3097 C   0  0  0  0  0
   -0.6102   -2.4890    3.6960 C   0  0  0  0  0
   -1.1405   -1.5174    4.5529 C   0  0  0  0  0
   -1.6089   -0.3366    3.9715 C   0  0  0  0  0
   -1.5666   -0.1290    2.5878 C   0  0  0  0  0
   -1.1021   -1.7289    5.9360 N   0  0  0  0  0
   -1.2700   -0.8727    7.0175 C   0  0  0  0  0
   -1.3370   -1.4546    8.2273 N   0  0  0  0  0
   -1.4804   -0.6454    9.3001 C   0  0  0  0  0
   -1.5477    0.7239    9.2203 C   0  0  0  0  0
   -1.4598    1.2274    7.9483 C   0  0  0  0  0
   -1.3253    0.4582    6.8521 N   0  0  0  0  0
   -1.6983    1.6082   10.3995 C   0  0  0  0  0
   -0.6512    2.4646   10.5457 F   0  0  0  0  0
   -2.8098    2.3900   10.3257 F   0  0  0  0  0
   -1.7954    0.9322   11.5766 F   0  0  0  0  0
   -3.1898   -0.8132   -2.1789 H   0  0  0  0  0
   -4.5847   -0.9180   -1.1032 H   0  0  0  0  0
   -3.1950   -3.0082   -1.0604 H   0  0  0  0  0
   -3.2796   -2.2663    0.5377 H   0  0  0  0  0
    0.1169   -0.8923   -0.0042 H   0  0  0  0  0
   -1.2240    1.2577    0.1193 H   0  0  0  0  0
   -1.2163    0.4507   -1.4360 H   0  0  0  0  0
   -3.4040    0.3331    0.5106 H   0  0  0  0  0
   -0.1431   -3.0663    1.6761 H   0  0  0  0  0
   -0.2041   -3.4136    4.1000 H   0  0  0  0  0
   -2.0300    0.4541    4.5846 H   0  0  0  0  0
   -1.9388    0.8218    2.2170 H   0  0  0  0  0
   -1.0056   -2.6798    6.2532 H   0  0  0  0  0
   -1.5387   -1.1646   10.2544 H   0  0  0  0  0
   -1.4936    2.2972    7.7526 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701918

>  <PubChem CID>
68325656

>  <Formula>
C15H15F3N4O

>  <Molecular Weight>
324.307000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C(F)(F)F

>  <Isomeric SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C15H15F3N4O/c16-15(17,18)11-7-20-14(21-8-11)22-12-3-1-10(2-4-12)13-9-19-5-6-23-13/h1-4,7-8,13,19H,5-6,9H2,(H,20,21,22)

>  <InChI Key>
IZVLGWFAACSWFH-UHFFFAOYSA-N

