U9U

5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide

Created: 2022-08-15
Last modified:  2022-09-14

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count49
Aromatic Bond Count12
2D diagram of U9U
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Chemical Component Summary

Name5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)5-oxidanyl-4-oxidanylidene-~{N}-(2-pyridin-4-ylethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-6-carboxamide
FormulaC20 H17 F3 N4 O3
Molecular Weight418.369
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
SMILESCACTVS3.385OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F
Canonical SMILESCACTVS3.385 OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F
InChIInChI1.06 InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
InChIKeyInChI1.06 FACMTIGIIYGQOE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 164889299