0C9

2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid

Created:2011-12-02
Last modified:  2011-12-02

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count18
2D diagram of 0C9

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Chemical Component Summary

Name2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)2-[[2-[(4-carboxyphenyl)amino]pyrimidin-4-yl]amino]benzoic acid
FormulaC18 H14 N4 O4
Molecular Weight350.328
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
SMILESCACTVS3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
InChIInChI1.03 InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyInChI1.03 UIAQHDUGAOFVJM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2170592
PubChem 698343
ChEMBL CHEMBL2170592