4-[[6-[(5-chloranyl-2,4-dimethoxy-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[(5-chloranyl-2,4-dimethoxy-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(5-chloro-2,4-dimethoxy-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(5-chloro-2,4-dimethoxyanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(5-chloro-2,4-dimethoxy-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C19H16ClN5O6 MolecularWeight: 445.81324

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)Cl)OC

Isomeric SMILES

COC1=CC(=C(C=C1NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)Cl)OC

InChI

InChI=1S/C19H16ClN5O6/c1-30-14-8-15(31-2)13(7-12(14)20)24-18-16(25(28)29)17(21-9-22-18)23-11-5-3-10(4-6-11)19(26)27/h3-9H,1-2H3,(H,26,27)(H2,21,22,23,24)