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

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-bromanylbenzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C25H20BrN3O2S MolecularWeight: 506.4142

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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=C(C=C4)Br

Isomeric SMILES

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

InChI

InChI=1S/C25H20BrN3O2S/c1-17-14-23(29-25(27-17)32-16-18-6-3-2-4-7-18)28-21-8-5-9-22(15-21)31-24(30)19-10-12-20(26)13-11-19/h2-15H,16H2,1H3,(H,27,28,29)