
 CHEMBL354367

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.5845    5.3246   -3.1706 C   0  0  0  0  0
    2.9250    5.2649   -1.6893 C   0  0  0  0  0
    3.9223    4.1462   -1.3936 C   0  0  0  0  0
    4.2346    4.0514    0.1051 C   0  0  0  0  0
    5.1927    2.9688    0.3523 N   0  0  0  0  0
    5.0585    2.2556    1.6257 C   0  0  0  0  0
    4.0484    1.1253    1.4831 C   0  0  0  0  0
    6.5309    3.2642    0.0599 C   0  0  0  0  0
    6.9155    4.5262   -0.0573 N   0  0  0  0  0
    8.2116    4.7130   -0.3066 C   0  0  0  0  0
    9.0976    3.7429   -0.4759 N   0  0  0  0  0
    8.6345    2.4970   -0.3744 C   0  0  0  0  0
    7.3592    2.2337   -0.0884 N   0  0  0  0  0
    9.5546    1.4337   -0.5542 N   0  0  0  0  0
    8.9315    0.0943   -0.5658 C   0  0  0  0  0
    8.1821   -0.1666   -1.8738 C   0  0  0  0  0
   10.9023    1.4714   -0.1011 C   0  0  0  0  0
   11.9688    0.8109   -0.7374 C   0  0  0  0  0
   13.2677    0.8409   -0.1983 C   0  0  0  0  0
   13.5489    1.5533    0.9711 C   0  0  0  0  0
   12.5299    2.2691    1.5759 C   0  0  0  0  0
   11.2279    2.2155    1.0556 C   0  0  0  0  0
   14.8425    1.4537    1.3917 O   0  0  0  0  0
   15.1829    2.0223    2.6453 C   0  0  0  0  0
   16.4247    1.6025    2.9891 F   0  0  0  0  0
   15.1988    3.3668    2.5663 F   0  0  0  0  0
   14.3314    1.6390    3.6207 F   0  0  0  0  0
   11.8007   -0.0896   -2.4066 Br  0  0  0  0  0
    8.7025    6.1236   -0.3851 C   0  0  0  0  0
    1.8831    6.1413   -3.3663 H   0  0  0  0  0
    2.1199    4.3906   -3.5027 H   0  0  0  0  0
    3.4821    5.4946   -3.7733 H   0  0  0  0  0
    2.0045    5.1094   -1.1147 H   0  0  0  0  0
    3.3453    6.2281   -1.3771 H   0  0  0  0  0
    4.8405    4.3200   -1.9671 H   0  0  0  0  0
    3.5152    3.1872   -1.7388 H   0  0  0  0  0
    3.2942    3.8318    0.6270 H   0  0  0  0  0
    4.5795    5.0109    0.5077 H   0  0  0  0  0
    4.7337    2.9465    2.4121 H   0  0  0  0  0
    6.0023    1.8168    1.9728 H   0  0  0  0  0
    3.0622    1.5012    1.1898 H   0  0  0  0  0
    3.9393    0.5940    2.4329 H   0  0  0  0  0
    4.3725    0.4065    0.7232 H   0  0  0  0  0
    8.2574   -0.0378    0.2897 H   0  0  0  0  0
    9.6795   -0.6987   -0.4446 H   0  0  0  0  0
    7.2902    0.4549   -1.9678 H   0  0  0  0  0
    7.8613   -1.2129   -1.9193 H   0  0  0  0  0
    8.8092    0.0335   -2.7472 H   0  0  0  0  0
   14.0749    0.3105   -0.6981 H   0  0  0  0  0
   12.6906    2.8768    2.4600 H   0  0  0  0  0
   10.4552    2.7642    1.5869 H   0  0  0  0  0
    9.7970    6.1551   -0.4065 H   0  0  0  0  0
    8.3635    6.6873    0.4910 H   0  0  0  0  0
    8.3188    6.6052   -1.2883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL354367

>  <PubChem CID>
10838302

>  <Formula>
C19H25BrF3N5O

>  <Molecular Weight>
476.342000

>  <IUPAC Name>
2-N-[2-bromo-4-(trifluoromethoxy)phenyl]-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCN(CC)C1=NC(=NC(=N1)N(CC)C2=C(C=C(C=C2)OC(F)(F)F)Br)C

>  <Isomeric SMILES>
CCCCN(CC)C1=NC(=NC(=N1)N(CC)C2=C(C=C(C=C2)OC(F)(F)F)Br)C

>  <InChI Std. ID>
InChI=1S/C19H25BrF3N5O/c1-5-8-11-27(6-2)17-24-13(4)25-18(26-17)28(7-3)16-10-9-14(12-15(16)20)29-19(21,22)23/h9-10,12H,5-8,11H2,1-4H3

>  <InChI Key>
BAWYWONSUUQCDE-UHFFFAOYSA-N

