2-(4-bromophenyl)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-pyrimidine-5-carboxylic acid

Systemtic Name: 2-(4-bromophenyl)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-pyrimidine-5-carboxylic acid Openeye Name: 2-(4-bromophenyl)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-pyrimidine-5-carboxylic acid CAS Name: 2-(4-bromophenyl)-4-[(4-tert-butylphenyl)methylthio]-6-methyl-5-pyrimidinecarboxylic acid IUPAC Name: 2-(4-bromophenyl)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid Traditional Name: 2-(4-bromophenyl)-4-[(4-tert-butylbenzyl)thio]-6-methyl-pyrimidine-5-carboxylic acid Formula: C23H23BrN2O2S MolecularWeight: 471.40992

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)O

Isomeric SMILES

CC1=C(C(=NC(=N1)C2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)O

InChI

InChI=1S/C23H23BrN2O2S/c1-14-19(22(27)28)21(26-20(25-14)16-7-11-18(24)12-8-16)29-13-15-5-9-17(10-6-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,27,28)