[3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-methylbenzoate

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-methylbenzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 3-methylbenzoate CAS Name: 3-methylbenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 3-methylbenzoate Traditional Name: 3-methylbenzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C26H23N3O2S MolecularWeight: 441.54472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SCC4=CC=CC=C4

InChI

InChI=1S/C26H23N3O2S/c1-18-8-6-11-21(14-18)25(30)31-23-13-7-12-22(16-23)28-24-15-19(2)27-26(29-24)32-17-20-9-4-3-5-10-20/h3-16H,17H2,1-2H3,(H,27,28,29)