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

Systemtic Name: [4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-bromanylbenzoate Openeye Name: [4-[(2-benzylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-bromobenzoate CAS Name: 3-bromobenzoic acid [4-[[6-phenyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-benzylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-bromobenzoate Traditional Name: 3-bromobenzoic acid [4-[[2-(benzylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C30H22BrN3O2S MolecularWeight: 568.48358

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(=O)C4=CC(=CC=C4)Br)C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(=O)C4=CC(=CC=C4)Br)C5=CC=CC=C5

InChI

InChI=1S/C30H22BrN3O2S/c31-24-13-7-12-23(18-24)29(35)36-26-16-14-25(15-17-26)32-28-19-27(22-10-5-2-6-11-22)33-30(34-28)37-20-21-8-3-1-4-9-21/h1-19H,20H2,(H,32,33,34)