dimethyl 5-[[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H18N4O6S MolecularWeight: 454.45582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC(=CC(=C3)C(=O)OC)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC(=CC(=C3)C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H18N4O6S/c1-12-4-6-16(7-5-12)32-19-17(25(28)29)18(22-11-23-19)24-15-9-13(20(26)30-2)8-14(10-15)21(27)31-3/h4-11H,1-3H3,(H,22,23,24)