4-(2-chloranyl-3-nitro-phenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4H-pyrimidine-3,5-dicarboxylic acid

Systemtic Name: 4-(2-chloranyl-3-nitro-phenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4H-pyrimidine-3,5-dicarboxylic acid Openeye Name: 4-(2-chloro-3-nitro-phenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4H-pyrimidine-3,5-dicarboxylic acid CAS Name: 4-(2-chloro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylthio]-6-methyl-4H-pyrimidine-3,5-dicarboxylic acid IUPAC Name: 4-(2-chloro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4H-pyrimidine-3,5-dicarboxylic acid Traditional Name: 4-(2-chloro-3-nitro-phenyl)-6-methyl-2-(p-anisylthio)-4H-pyrimidine-3,5-dicarboxylic acid Formula: C21H18ClN3O7S MolecularWeight: 491.90152

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18ClN3O7S/c1-11-16(19(26)27)18(14-4-3-5-15(17(14)22)25(30)31)24(21(28)29)20(23-11)33-10-12-6-8-13(32-2)9-7-12/h3-9,18H,10H2,1-2H3,(H,26,27)(H,28,29)