NHI

4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid

Created:2012-01-24
Last modified:  2012-01-24

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Chemical Details

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

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Chemical Component Summary

Name4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
Systematic Name (OpenEye OEToolkits)4-[[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)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
SMILESCACTVS3.370OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
InChIInChI1.03 InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
InChIKeyInChI1.03 PZRUXYWYONKHDD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 779302
ChEMBL CHEMBL2170598