3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzoic acid hydrochloride

Systemtic Name: 3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzoic acid hydrochloride Openeye Name: 3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]benzoic acid hydrochloride CAS Name: 3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]benzoic acid hydrochloride IUPAC Name: 3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid hydrochloride Traditional Name: 3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]benzoic acid hydrochloride Formula: C19H18ClN3O2S MolecularWeight: 387.88312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC=CC(=C3)C(=O)O.Cl

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC=CC(=C3)C(=O)O.Cl

InChI

InChI=1S/C19H17N3O2S.ClH/c1-13-10-17(21-16-9-5-8-15(11-16)18(23)24)22-19(20-13)25-12-14-6-3-2-4-7-14;/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22);1H