methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 254058
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: c1(c(c2c(s1)nc(nc2C)C(C)(C)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1O)c(C)nc(n2)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3S/c1-6-7-8(16)9(11(17)18-5)19-10(7)15-12(14-6)13(2,3)4/h16H,1-5H3
• InChIKey: WQMCYXKYMTWFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09413162
• PubChem SID: 164309968
• PubChem CID: 54726487

CALCULATED PROPERTIES

• Acid pKa: 6.424305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.278102
• LogD (pH = 7.4): 3.4708526
• Log P: 4.3438125
• Molar Refractivity: 72.7236 cm^3
• Polarizability: 28.200243 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%