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

• ChemBase ID: 36491
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: C1(=NC(C=CN1c1ccc(C(=O)OCCCC)cc1)(C)C)S
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C17H22N2O2S/c1-4-5-12-21-15(20)13-6-8-14(9-7-13)19-11-10-17(2,3)18-16(19)22/h6-11H,4-5,12H2,1-3H3,(H,18,22)
• InChIKey: FFHWHSIVUHUBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027767
• PubChem SID: 160999798
• PubChem CID: 25220175

CALCULATED PROPERTIES

• Acid pKa: 6.6350927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7181726
• LogD (pH = 7.4): 4.0898914
• Log P: 4.758781
• Molar Refractivity: 93.2129 cm^3
• Polarizability: 35.292507 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false