XRO

5-{2-[4-(cyanomethyl)phenyl]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 Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count6
2D diagram of XRO

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Chemical Component Summary

Name5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[2-[4-(cyanomethyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC15 H13 N3 O4
Molecular Weight299.281
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
Canonical SMILESCACTVS3.370 OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
InChIInChI1.03 InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)
InChIKeyInChI1.03 HLSGPFKGIFERQZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71819698
ChEMBL CHEMBL3990961