
 CHEMBL3641728

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.3519    0.5424    1.4041 C   0  0  0  0  0
    2.6975    0.4465    0.7518 C   0  0  0  0  0
    3.3386    1.5741    0.2930 C   0  0  0  0  0
    4.5812    1.3863   -0.2839 C   0  0  0  0  0
    5.1417    0.1513   -0.3883 N   0  0  0  0  0
    4.4408   -0.9004    0.0594 C   0  0  0  0  0
    3.2364   -0.7802    0.6323 N   0  0  0  0  0
    5.0532   -2.1407   -0.1009 N   0  0  0  0  0
    4.5278   -3.4369   -0.2021 C   0  0  0  0  0
    5.4144   -4.5125   -0.3545 C   0  0  0  0  0
    4.9554   -5.8325   -0.4704 C   0  0  0  0  0
    3.5877   -6.1200   -0.4255 C   0  0  0  0  0
    2.7039   -5.0523   -0.2126 C   0  0  0  0  0
    3.1689   -3.7372   -0.0918 C   0  0  0  0  0
    3.0099   -7.5146   -0.6131 C   0  0  0  0  0
    3.9697   -8.6594   -1.0433 C   0  0  0  0  0
    4.8256   -9.1763    0.0432 N   0  0  0  0  0
    3.9746   -9.5135    1.1955 C   0  0  0  0  0
    3.0822   -8.3387    1.6179 C   0  0  0  0  0
    2.2384   -7.9076    0.5416 O   0  0  0  0  0
    5.3404    2.5779   -0.8427 C   0  0  0  0  0
    6.5850    2.7225   -0.3061 F   0  0  0  0  0
    5.5155    2.5095   -2.1934 F   0  0  0  0  0
    4.7087    3.7699   -0.6205 F   0  0  0  0  0
    0.9977   -0.4467    1.7128 H   0  0  0  0  0
    0.6218    0.9631    0.7060 H   0  0  0  0  0
    1.4075    1.1764    2.2944 H   0  0  0  0  0
    2.8875    2.5558    0.3806 H   0  0  0  0  0
    5.9543   -2.0043   -0.5359 H   0  0  0  0  0
    6.4867   -4.3341   -0.3908 H   0  0  0  0  0
    5.6912   -6.6239   -0.5909 H   0  0  0  0  0
    1.6338   -5.2402   -0.1407 H   0  0  0  0  0
    2.4329   -2.9552    0.0655 H   0  0  0  0  0
    2.2825   -7.4186   -1.4309 H   0  0  0  0  0
    4.5997   -8.3407   -1.8810 H   0  0  0  0  0
    3.3596   -9.4966   -1.4079 H   0  0  0  0  0
    5.3058  -10.0162   -0.2778 H   0  0  0  0  0
    3.3457  -10.3728    0.9318 H   0  0  0  0  0
    4.6102   -9.8129    2.0349 H   0  0  0  0  0
    2.4267   -8.6553    2.4356 H   0  0  0  0  0
    3.6780   -7.4959    1.9860 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641728

>  <PubChem CID>
68325443

>  <Formula>
C16H17F3N4O

>  <Molecular Weight>
338.334000

>  <IUPAC Name>
4-methyl-N-(4-morpholin-2-ylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C3CNCCO3)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C3CNCCO3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H17F3N4O/c1-10-8-14(16(17,18)19)23-15(21-10)22-12-4-2-11(3-5-12)13-9-20-6-7-24-13/h2-5,8,13,20H,6-7,9H2,1H3,(H,21,22,23)

>  <InChI Key>
KMBUWSMZLJFIOR-UHFFFAOYSA-N

