
 MLS000830378

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.7684   -0.3266    0.1987 C   0  0  0  0  0
    2.2400    0.0330    0.2942 C   0  0  0  0  0
    2.6591    1.3206    0.2681 C   0  0  0  0  0
    4.1201    1.6555    0.2216 C   0  0  0  0  0
    4.9386    0.5192    0.5923 N   0  0  0  0  0
    4.5710   -0.7954    0.5086 C   0  0  0  0  0
    5.4077   -1.7804    0.5887 N   0  0  0  0  0
    6.8291   -1.5298    0.7763 C   0  0  0  0  0
    7.5976   -2.8073    1.0230 C   0  0  0  0  0
    7.8746   -3.2327    2.3302 C   0  0  0  0  0
    8.6108   -4.3975    2.5569 C   0  0  0  0  0
    9.0672   -5.1551    1.4799 C   0  0  0  0  0
    8.7760   -4.7561    0.1765 C   0  0  0  0  0
    8.0387   -3.5921   -0.0514 C   0  0  0  0  0
    3.1945   -1.0211    0.3568 N   0  0  0  0  0
    2.7778   -2.4486    0.3419 C   0  0  0  0  0
    2.7786   -3.0784   -1.0426 C   0  0  0  0  0
    2.5000   -2.3558   -2.2131 C   0  0  0  0  0
    2.4496   -2.9899   -3.4563 C   0  0  0  0  0
    2.6682   -4.3610   -3.5489 C   0  0  0  0  0
    2.9401   -5.0975   -2.3991 C   0  0  0  0  0
    2.9918   -4.4623   -1.1560 C   0  0  0  0  0
    4.6080    2.1814   -1.1273 C   0  0  0  0  0
    4.5282    1.4037   -2.2971 C   0  0  0  0  0
    4.9445    1.9117   -3.5391 C   0  0  0  0  0
    5.4706    3.2104   -3.5994 C   0  0  0  0  0
    5.5726    3.9864   -2.4466 C   0  0  0  0  0
    5.1439    3.4765   -1.2211 C   0  0  0  0  0
    4.8258    1.0924   -4.8008 C   0  0  0  0  0
    4.0860    1.7199   -5.7586 F   0  0  0  0  0
    6.0348    0.8377   -5.3736 F   0  0  0  0  0
    4.2341   -0.1203   -4.6161 F   0  0  0  0  0
    1.7855    2.5253    0.2998 C   0  0  0  0  0
    2.1024    3.6047   -0.1767 O   0  0  0  0  0
    0.6408    2.2978    0.9906 O   0  0  0  0  0
   -0.3024    3.3691    0.9323 C   0  0  0  0  0
    0.3480   -0.4714    1.1988 H   0  0  0  0  0
    0.5917   -1.2344   -0.3822 H   0  0  0  0  0
    0.1860    0.4321   -0.3326 H   0  0  0  0  0
    4.3145    2.4201    0.9857 H   0  0  0  0  0
    5.9276    0.7140    0.5452 H   0  0  0  0  0
    7.0011   -0.8569    1.6263 H   0  0  0  0  0
    7.2481   -1.0394   -0.1117 H   0  0  0  0  0
    7.5178   -2.6541    3.1788 H   0  0  0  0  0
    8.8266   -4.7134    3.5739 H   0  0  0  0  0
    9.6427   -6.0598    1.6561 H   0  0  0  0  0
    9.1208   -5.3520   -0.6643 H   0  0  0  0  0
    7.8069   -3.2957   -1.0720 H   0  0  0  0  0
    1.7810   -2.5747    0.7810 H   0  0  0  0  0
    3.4241   -3.0341    1.0095 H   0  0  0  0  0
    2.3191   -1.2863   -2.1779 H   0  0  0  0  0
    2.2420   -2.4088   -4.3513 H   0  0  0  0  0
    2.6300   -4.8533   -4.5165 H   0  0  0  0  0
    3.1151   -6.1678   -2.4683 H   0  0  0  0  0
    3.2084   -5.0568   -0.2705 H   0  0  0  0  0
    4.1331    0.3898   -2.2411 H   0  0  0  0  0
    5.7965    3.6247   -4.5525 H   0  0  0  0  0
    5.9725    4.9961   -2.5039 H   0  0  0  0  0
    5.2094    4.1116   -0.3392 H   0  0  0  0  0
   -1.2095    3.0484    1.4519 H   0  0  0  0  0
   -0.5645    3.5886   -0.1082 H   0  0  0  0  0
    0.0926    4.2589    1.4304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 15  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
MLS000830378

>  <PubChem CID>
135871468

>  <Formula>
C28H26F3N3O2

>  <Molecular Weight>
493.530000

>  <IUPAC Name>
methyl (6S)-3-benzyl-2-benzylimino-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(NC(=NCC2=CC=CC=C2)N1CC3=CC=CC=C3)C4=CC(=CC=C4)C(F)(F)F)C(=O)OC

>  <Isomeric SMILES>
CC1=C([C@@H](NC(=NCC2=CC=CC=C2)N1CC3=CC=CC=C3)C4=CC(=CC=C4)C(F)(F)F)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C28H26F3N3O2/c1-19-24(26(35)36-2)25(22-14-9-15-23(16-22)28(29,30)31)33-27(32-17-20-10-5-3-6-11-20)34(19)18-21-12-7-4-8-13-21/h3-16,25H,17-18H2,1-2H3,(H,32,33)/t25-/m0/s1

>  <InChI Key>
CNTLZAQKZNARDW-VWLOTQADSA-N

