W87

5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created: 2013-03-18
Last modified:  2014-04-09

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count11
2D diagram of W87

Chemical Component Summary

Name5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
FormulaC21 H20 N2 O6
Molecular Weight396.393
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C(=O)OC)c2cc3
SMILESCACTVS3.370COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
SMILESOpenEye OEToolkits1.7.6COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O
Canonical SMILESCACTVS3.370 COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
Canonical SMILESOpenEye OEToolkits1.7.6 COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O
InChIInChI1.03 InChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyInChI1.03 ILXUNLFRSXVJJZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73437558
ChEMBL CHEMBL3990285