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

Systemtic Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,5-bis(trifluoromethyl)benzoate Openeye Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,5-bis(trifluoromethyl)benzoate CAS Name: 3,5-bis(trifluoromethyl)benzoic acid [4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,5-bis(trifluoromethyl)benzoate Traditional Name: 3,5-bis(trifluoromethyl)benzoic acid [4-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C21H15F6N3O2S MolecularWeight: 487.418119

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Isomeric SMILES

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C21H15F6N3O2S/c1-11-7-17(30-19(28-11)33-2)29-15-3-5-16(6-4-15)32-18(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h3-10H,1-2H3,(H,28,29,30)