2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-methylbutanoic acid

• ChemBase ID: 14602
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c12c(NC(C(C)C)C(=O)O)ncnc1sc(c2C)C
• Canonical SMILES: CC(C(C(=O)O)Nc1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-6(2)10(13(17)18)16-11-9-7(3)8(4)19-12(9)15-5-14-11/h5-6,10H,1-4H3,(H,17,18)(H,14,15,16)
• InChIKey: SMIHBDKYYRTRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-methylbutanoic acid
• IUPAC Traditional name: 2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-methylbutanoic acid
• Synonyms: 2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD05237207
• PubChem SID: 160977909
• PubChem CID: 3151025

CALCULATED PROPERTIES

• Acid pKa: 4.734333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4542887
• LogD (pH = 7.4): 0.7008995
• Log P: 3.103666
• Molar Refractivity: 76.1939 cm^3
• Polarizability: 28.461988 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false