KRO

5-[2-(4-fluoro-3-methylphenyl)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 Count34
Chiral Atom Count0
Bond Count35
Aromatic Bond Count6
2D diagram of KRO

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Chemical Component Summary

Name5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[2-(4-fluoranyl-3-methyl-phenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC14 H13 F N2 O4
Molecular Weight292.262
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)C
SMILESCACTVS3.370Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F
SMILESOpenEye OEToolkits1.7.6Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILESCACTVS3.370 Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O
InChIInChI1.03 InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyInChI1.03 ZLAJUTPBANPKKJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 72187566
ChEMBL CHEMBL3990191