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

• ChemBase ID: 36499
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1C=CC(N=C1S)(C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-14(2)6-7-16(13(20)15-14)10-5-4-9(12(17)18)8-11(10)19-3/h4-8H,1-3H3,(H,15,20)(H,17,18)
• InChIKey: WMHJICWUDGJQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027775
• PubChem SID: 160999806
• PubChem CID: 25220183

CALCULATED PROPERTIES

• Acid pKa: 4.368472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6814405
• LogD (pH = 7.4): -0.6472098
• Log P: 2.6334047
• Molar Refractivity: 81.0334 cm^3
• Polarizability: 30.21156 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false