2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253653
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c12c(c(c(s1)C(=O)O)C)c(nc(n2)C(C)(C)C)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(C)nc(n2)C(C)(C)C
• InChI: InChI=1S/C13H16N2O2S/c1-6-8-7(2)14-12(13(3,4)5)15-10(8)18-9(6)11(16)17/h1-5H3,(H,16,17)
• InChIKey: CTJJWYOEZLSZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09376383
• PubChem SID: 164309563
• PubChem CID: 16227954

CALCULATED PROPERTIES

• Acid pKa: 3.1611931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6621326
• LogD (pH = 7.4): 0.48484924
• Log P: 3.832124
• Molar Refractivity: 71.0148 cm^3
• Polarizability: 27.235758 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%