4-[[6-[(2-methoxycarbonylphenyl)-methyl-amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[(2-methoxycarbonylphenyl)-methyl-amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(2-methoxycarbonyl-N-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(2-carbomethoxy-N-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C20H17N5O6 MolecularWeight: 423.37888

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H17N5O6/c1-24(15-6-4-3-5-14(15)20(28)31-2)18-16(25(29)30)17(21-11-22-18)23-13-9-7-12(8-10-13)19(26)27/h3-11H,1-2H3,(H,26,27)(H,21,22,23)