3-[[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid

Systemtic Name: 3-[[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid Openeye Name: 3-[[[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid CAS Name: 3-[[[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]methyl]benzoic acid Traditional Name: 3-[[[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid Formula: C18H14ClN5O4 MolecularWeight: 399.78786

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CNC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CNC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C18H14ClN5O4/c19-13-4-6-14(7-5-13)22-18-21-10-15(24(27)28)16(23-18)20-9-11-2-1-3-12(8-11)17(25)26/h1-8,10H,9H2,(H,25,26)(H2,20,21,22,23)