
 UNII-PT4P8MJP8L

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9569   -0.2710    1.4368 C   0  0  0  0  0
    2.1753   -0.0912    0.5720 C   0  0  0  0  0
    2.4727    1.1278   -0.0719 C   0  0  0  0  0
    3.6404    1.2350   -0.8465 C   0  0  0  0  0
    4.4946    0.1418   -0.9978 C   0  0  0  0  0
    4.1978   -1.0706   -0.3771 C   0  0  0  0  0
    3.0665   -1.1699    0.4374 C   0  0  0  0  0
    5.1197   -2.0776   -0.5516 O   0  0  0  0  0
    4.6964   -3.3968   -0.5628 C   0  0  0  0  0
    5.5944   -4.3783   -0.1715 C   0  0  0  0  0
    5.1405   -5.7079   -0.1814 C   0  0  0  0  0
    3.8472   -6.0051   -0.5978 C   0  0  0  0  0
    3.0441   -4.9598   -1.0085 C   0  0  0  0  0
    3.4430   -3.6715   -1.0078 N   0  0  0  0  0
    6.9947   -4.0784    0.2626 C   0  0  0  0  0
    7.2093   -4.4295    1.5632 F   0  0  0  0  0
    7.9099   -4.7915   -0.4572 F   0  0  0  0  0
    7.3910   -2.7818    0.1629 F   0  0  0  0  0
    1.5933    2.3133    0.0438 C   0  0  0  0  0
    1.7487    3.1537    1.0878 C   0  0  0  0  0
    0.8281    4.3163    1.1829 C   0  0  0  0  0
    0.8740    5.1047    2.1205 O   0  0  0  0  0
   -0.0697    4.4622    0.1741 N   0  0  0  0  0
   -0.2366    3.6178   -0.8849 C   0  0  0  0  0
   -1.0993    3.8664   -1.7246 O   0  0  0  0  0
    0.6074    2.5164   -0.9217 N   0  0  0  0  0
    0.4593    1.5993   -2.0501 C   0  0  0  0  0
    2.7623    3.0600    2.1904 C   0  0  0  0  0
    1.1612    0.0811    2.4524 H   0  0  0  0  0
    0.6665   -1.3267    1.4856 H   0  0  0  0  0
    0.0928    0.2666    1.0342 H   0  0  0  0  0
    3.8866    2.1729   -1.3403 H   0  0  0  0  0
    5.3933    0.2378   -1.6026 H   0  0  0  0  0
    2.8558   -2.0981    0.9625 H   0  0  0  0  0
    5.8007   -6.5142    0.1352 H   0  0  0  0  0
    3.4795   -7.0251   -0.6086 H   0  0  0  0  0
    2.0290   -5.1313   -1.3554 H   0  0  0  0  0
   -0.6940    5.2558    0.2241 H   0  0  0  0  0
    1.2812    1.7673   -2.7525 H   0  0  0  0  0
   -0.4832    1.7645   -2.5818 H   0  0  0  0  0
    0.4581    0.5612   -1.7068 H   0  0  0  0  0
    2.2694    2.7973    3.1328 H   0  0  0  0  0
    3.2745    4.0196    2.3251 H   0  0  0  0  0
    3.5404    2.3156    2.0035 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 39  1  0  0  0
 27 40  1  0  0  0
 27 41  1  0  0  0
 28 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
UNII-PT4P8MJP8L

>  <PubChem CID>
86764100

>  <Formula>
C19H16F3N3O3

>  <Molecular Weight>
391.350000

>  <IUPAC Name>
1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C

>  <InChI Std. ID>
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)

>  <InChI Key>
AKQXQLUNFKDZBN-UHFFFAOYSA-N

