[6-[(4-methoxyphenyl)-methyl-amino]-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[(4-methoxyphenyl)-methyl-amino]-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-(4-methoxy-N-methyl-anilino)-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-(4-methoxy-N-methylanilino)-2-methyl-5-nitro-4-pyrimidinyl] ester IUPAC Name: [6-(4-methoxy-N-methylanilino)-2-methyl-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-(4-methoxy-N-methyl-anilino)-2-methyl-5-nitro-pyrimidin-4-yl] ester Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2[N+](=O)[O-])N(C)C3=CC=C(C=C3)OC)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2[N+](=O)[O-])N(C)C3=CC=C(C=C3)OC)C

InChI

InChI=1S/C20H20N4O6S/c1-13-5-11-17(12-6-13)31(27,28)30-20-18(24(25)26)19(21-14(2)22-20)23(3)15-7-9-16(29-4)10-8-15/h5-12H,1-4H3