methyl 4-[[5-bromanyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]carbonylamino]benzoate

Systemtic Name: methyl 4-[[5-bromanyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]carbonylamino]benzoate Openeye Name: methyl 4-[(2-benzylsulfanyl-5-bromo-pyrimidine-4-carbonyl)amino]benzoate CAS Name: 4-[[[5-bromo-2-(phenylmethylthio)-4-pyrimidinyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(2-benzylsulfanyl-5-bromopyrimidine-4-carbonyl)amino]benzoate Traditional Name: 4-[[2-(benzylthio)-5-bromo-pyrimidine-4-carbonyl]amino]benzoic acid methyl ester Formula: C20H16BrN3O3S MolecularWeight: 458.32834

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Br)SCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Br)SCC3=CC=CC=C3

InChI

InChI=1S/C20H16BrN3O3S/c1-27-19(26)14-7-9-15(10-8-14)23-18(25)17-16(21)11-22-20(24-17)28-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,25)