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

• ChemBase ID: 253691
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c(c2c(s1)nc(nc2C)C)N)C(=O)O
• Canonical SMILES: Cc1nc(C)c2c(n1)sc(c2N)C(=O)O
• InChI: InChI=1S/C9H9N3O2S/c1-3-5-6(10)7(9(13)14)15-8(5)12-4(2)11-3/h10H2,1-2H3,(H,13,14)
• InChIKey: YJCJUTDJTHKSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03051576
• PubChem SID: 164309601
• PubChem CID: 16227975

CALCULATED PROPERTIES

• Log P: 1.5836382
• Molar Refractivity: 56.9716 cm^3
• Polarizability: 21.137718 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.088162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1539611
• LogD (pH = 7.4): -1.5476546

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%