3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)-4-methylbenzoic acid

• ChemBase ID: 36488
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1C=CC(N=C1S)(C)C)C
• InChI: InChI=1S/C14H16N2O2S/c1-9-4-5-10(12(17)18)8-11(9)16-7-6-14(2,3)15-13(16)19/h4-8H,1-3H3,(H,15,19)(H,17,18)
• InChIKey: ZZSJCGCGSQDYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)-4-methylbenzoic acid
• Synonyms: 3-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD12027764
• PubChem SID: 160999795
• PubChem CID: 25220172

CALCULATED PROPERTIES

• Acid pKa: 4.2905726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7855518
• LogD (pH = 7.4): 0.67993563
• Log P: 2.950146
• Molar Refractivity: 79.6114 cm^3
• Polarizability: 29.441185 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false