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

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-methylbenzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-methylbenzoate Traditional Name: 4-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=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SCC4=CC=CC=C4

Isomeric SMILES

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

InChI

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