methyl 2-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate

• ChemBase ID: 35968
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-14(2)8-9-16(13(19)15-14)11-7-5-4-6-10(11)12(17)18-3/h4-9H,1-3H3,(H,15,19)
• InChIKey: XTMQGBSNMWTIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoate
• Synonyms: Methyl 2-(2-mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoate

Database IDs

• MDL Number: MFCD12027429
• PubChem SID: 160999275
• PubChem CID: 25220153

CALCULATED PROPERTIES

• Acid pKa: 6.6722574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.40635
• LogD (pH = 7.4): 2.775827
• Log P: 3.434882
• Molar Refractivity: 79.3393 cm^3
• Polarizability: 29.770897 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false