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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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