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

Systemtic Name: 2-[[2-[(4-acetamidophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]-6-methyl-benzoic acid Openeye Name: 2-[[2-(4-acetamidoanilino)-5-nitro-pyrimidin-4-yl]amino]-6-methyl-benzoic acid CAS Name: 2-[[2-(4-acetamidoanilino)-5-nitro-4-pyrimidinyl]amino]-6-methylbenzoic acid IUPAC Name: 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]-6-methylbenzoic acid Traditional Name: 2-[[2-(4-acetamidoanilino)-5-nitro-pyrimidin-4-yl]amino]-6-methyl-benzoic acid Formula: C20H18N6O5 MolecularWeight: 422.39412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C)C(=O)O

Isomeric SMILES

CC1=C(C(=CC=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C)C(=O)O

InChI

InChI=1S/C20H18N6O5/c1-11-4-3-5-15(17(11)19(28)29)24-18-16(26(30)31)10-21-20(25-18)23-14-8-6-13(7-9-14)22-12(2)27/h3-10H,1-2H3,(H,22,27)(H,28,29)(H2,21,23,24,25)