4-[[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(N-ethyl-3-methylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C20H19N5O4 MolecularWeight: 393.39596

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N5O4/c1-3-24(16-6-4-5-13(2)11-16)19-17(25(28)29)18(21-12-22-19)23-15-9-7-14(8-10-15)20(26)27/h4-12H,3H2,1-2H3,(H,26,27)(H,21,22,23)