2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-3-(4-nitrophenyl)carbonyl-4H-pyrimidine-5-carboxylic acid

Systemtic Name: 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-3-(4-nitrophenyl)carbonyl-4H-pyrimidine-5-carboxylic acid Openeye Name: 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid CAS Name: 2-[(4-methoxyphenyl)methylthio]-6-methyl-4-(3-nitrophenyl)-3-[(4-nitrophenyl)-oxomethyl]-4H-pyrimidine-5-carboxylic acid IUPAC Name: 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid Traditional Name: 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-(p-anisylthio)-4H-pyrimidine-5-carboxylic acid Formula: C27H22N4O8S MolecularWeight: 562.55058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(N(C(=N1)SCC2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=C(C(N(C(=N1)SCC2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C27H22N4O8S/c1-16-23(26(33)34)24(19-4-3-5-21(14-19)31(37)38)29(25(32)18-8-10-20(11-9-18)30(35)36)27(28-16)40-15-17-6-12-22(39-2)13-7-17/h3-14,24H,15H2,1-2H3,(H,33,34)