6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-4-methylsulfonyl-1-(3-nitrophenyl)-2H-pyrimidine-5-carboxylic acid

Systemtic Name: 6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-4-methylsulfonyl-1-(3-nitrophenyl)-2H-pyrimidine-5-carboxylic acid Openeye Name: 6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-4-methylsulfonyl-1-(3-nitrophenyl)-2H-pyrimidine-5-carboxylic acid CAS Name: 6-[(4-methoxyphenyl)methylthio]-2-methyl-4-methylsulfonyl-1-(3-nitrophenyl)-2H-pyrimidine-5-carboxylic acid IUPAC Name: 6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-4-methylsulfonyl-1-(3-nitrophenyl)-2H-pyrimidine-5-carboxylic acid Traditional Name: 4-mesyl-2-methyl-1-(3-nitrophenyl)-6-(p-anisylthio)-2H-pyrimidine-5-carboxylic acid Formula: C21H21N3O7S2 MolecularWeight: 491.53734

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Descriptors Computed from Structure

Canonical SMILES:

CC1N=C(C(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)OC)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CC1N=C(C(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)OC)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C21H21N3O7S2/c1-13-22-19(33(3,29)30)18(21(25)26)20(32-12-14-7-9-17(31-2)10-8-14)23(13)15-5-4-6-16(11-15)24(27)28/h4-11,13H,12H2,1-3H3,(H,25,26)