VRO

5-[2-(4-methoxyphenyl)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 Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count6
2D diagram of VRO

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Chemical Component Summary

Name5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[2-(4-methoxyphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC14 H14 N2 O5
Molecular Weight290.271
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2
SMILESCACTVS3.370COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILESCACTVS3.370 COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
InChIInChI1.03 InChI=1S/C14H14N2O5/c1-21-9-5-2-8(3-6-9)4-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-3,5-6H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyInChI1.03 XBHJLUPPMAQXSR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 72187567
ChEMBL CHEMBL3990078