4-[[5-nitro-6-[(phenylmethyl)-pyridin-2-yl-amino]pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[5-nitro-6-[(phenylmethyl)-pyridin-2-yl-amino]pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[benzyl(2-pyridyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-[(phenylmethyl)-(2-pyridinyl)amino]-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[benzyl(2-pyridyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C23H18N6O4 MolecularWeight: 442.42682

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C23H18N6O4/c30-23(31)17-9-11-18(12-10-17)27-21-20(29(32)33)22(26-15-25-21)28(19-8-4-5-13-24-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,30,31)(H,25,26,27)