QRO

5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:2012-11-29
Last modified:  2013-12-04

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count0
Bond Count32
Aromatic Bond Count6
2D diagram of QRO

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Chemical Component Summary

Name5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[2-[3,4-bis(fluoranyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC13 H10 F2 N2 O4
Molecular Weight296.226
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F
Canonical SMILESCACTVS3.370 OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F
InChIInChI1.03 InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21)
InChIKeyInChI1.03 KTXYBNZQKHWXBC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 72187565
ChEMBL CHEMBL3991402