MRO

2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:2012-11-21
Last modified:  2013-11-20

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Chemical Details

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

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Chemical Component Summary

Name2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2,4-bis(oxidanylidene)-5-(2-phenylethyl)-1H-pyrimidine-6-carboxylic acid
FormulaC13 H12 N2 O4
Molecular Weight260.245
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
InChIInChI1.03 InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyInChI1.03 AKYNBWGDBBWTJA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71816172
ChEMBL CHEMBL3990479