JJV

(6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile

Created: 2015-04-17
Last modified:  2015-08-19

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count49
Aromatic Bond Count12
2D diagram of JJV
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Chemical Component Summary

Name(6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)(6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
FormulaC21 H15 F3 N4 O3 S
Molecular Weight460.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N
SMILESOpenEye OEToolkits1.7.6CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
Canonical SMILESCACTVS3.385 CC1=C(C#N)[C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
InChIInChI1.03 InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1
InChIKeyInChI1.03 WQASVWJQEKONLG-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 42642360
ChEMBL CHEMBL3617972