[3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate

Systemtic Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate Openeye Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate CAS Name: 3,5-dimethyl-2-nitrobenzoic acid [3-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate Traditional Name: 3,5-dimethyl-2-nitro-benzoic acid [3-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C21H20N4O4S MolecularWeight: 424.4729

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SC)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SC)[N+](=O)[O-])C

InChI

InChI=1S/C21H20N4O4S/c1-12-8-13(2)19(25(27)28)17(9-12)20(26)29-16-7-5-6-15(11-16)23-18-10-14(3)22-21(24-18)30-4/h5-11H,1-4H3,(H,22,23,24)