2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 92645
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: n1c(nc(cc1C(C)(C)C)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(O)cc(n1)C(C)(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-10(2,3)6-4-7(13)12-9(11-6)16-5-8(14)15/h4H,5H2,1-3H3,(H,14,15)(H,11,12,13)
• InChIKey: ZHWRASIVSHHVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: 6-tert-Butyl-2-(carboxymethylthio)-4-hydroxypyrimidine

Database IDs

• MDL Number: MFCD00665899
• PubChem SID: 162079343
• PubChem CID: 2735707

CALCULATED PROPERTIES

• Acid pKa: 3.3816466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63000566
• LogD (pH = 7.4): -0.6648361
• Log P: 2.7451868
• Molar Refractivity: 62.2477 cm^3
• Polarizability: 23.77408 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true