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

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 2-iodanylbenzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 2-iodobenzoate CAS Name: 2-iodobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-iodobenzoate Traditional Name: 2-iodobenzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C25H20IN3O2S MolecularWeight: 553.41467

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC=CC=C4I

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC=CC=C4I

InChI

InChI=1S/C25H20IN3O2S/c1-17-14-23(29-25(27-17)32-16-18-8-3-2-4-9-18)28-19-10-7-11-20(15-19)31-24(30)21-12-5-6-13-22(21)26/h2-15H,16H2,1H3,(H,27,28,29)