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

Systemtic Name: dimethyl 5-[(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate CAS Name: 5-[[5-nitro-6-(phenylthio)-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(5-nitro-6-phenylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-nitro-6-(phenylthio)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H16N4O6S MolecularWeight: 440.42924

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H16N4O6S/c1-29-19(25)12-8-13(20(26)30-2)10-14(9-12)23-17-16(24(27)28)18(22-11-21-17)31-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23)