3RO

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

Created:2012-11-27
Last modified:  2013-11-27

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count0
Bond Count32
Aromatic Bond Count6
2D diagram of 3RO

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Chemical Component Summary

Name5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[2-(3-chlorophenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC13 H11 Cl N2 O4
Molecular Weight294.69
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2
SMILESCACTVS3.370OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O
InChIInChI1.03 InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)
InChIKeyInChI1.03 QORUWPNKQKIBAJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71819700
ChEMBL CHEMBL3990764