2-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzamide

• ChemBase ID: 36487
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C(=O)N)cccc1
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccccc1C(=O)N
• InChI: InChI=1S/C13H15N3OS/c1-13(2)7-8-16(12(18)15-13)10-6-4-3-5-9(10)11(14)17/h3-8H,1-2H3,(H2,14,17)(H,15,18)
• InChIKey: VDDINUOABUVPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027763
• PubChem SID: 160999794
• PubChem CID: 25220171

CALCULATED PROPERTIES

• Acid pKa: 6.7298694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2530415
• LogD (pH = 7.4): 1.657665
• Log P: 2.2820451
• Molar Refractivity: 76.3924 cm^3
• Polarizability: 28.182692 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false