IUY

ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate

Created: 2015-09-24
Last modified:  2016-08-03

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Chemical Details

Formal Charge1
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count17
2D diagram of IUY
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Chemical Component Summary

Nameethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
FormulaC24 H20 F3 N4 O2
Molecular Weight453.436
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N
SMILESOpenEye OEToolkits1.7.6CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C
Canonical SMILESCACTVS3.385 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C
InChIInChI1.03 InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1
InChIKeyInChI1.03 JHIVXCHUXFMPOR-OAQYLSRUSA-O

Related Resource References

Resource NameReference
PubChem 137349564