2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylsulfanyl)pyrimidine-5-carboxylate

Systemtic Name: 2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylsulfanyl)pyrimidine-5-carboxylate Openeye Name: 2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylsulfanyl)pyrimidine-5-carboxylate CAS Name: 2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylthio)-5-pyrimidinecarboxylate IUPAC Name: 2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylsulfanyl)pyrimidine-5-carboxylate Traditional Name: 2-(4-bromophenyl)-4-methyl-6-(3-phenylpropylthio)pyrimidine-5-carboxylate Formula: C21H18BrN2O2S- MolecularWeight: 442.34882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C2=CC=C(C=C2)Br)SCCCC3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

CC1=C(C(=NC(=N1)C2=CC=C(C=C2)Br)SCCCC3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C21H19BrN2O2S/c1-14-18(21(25)26)20(27-13-5-8-15-6-3-2-4-7-15)24-19(23-14)16-9-11-17(22)12-10-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,25,26)/p-1