2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 122464
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(=O)[nH]c(nc1ccs2)CNC
• Canonical SMILES: CNCc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C8H9N3OS/c1-9-4-6-10-5-2-3-13-7(5)8(12)11-6/h2-3,9H,4H2,1H3,(H,10,11,12)
• InChIKey: VAKLVFWIPXBEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-[(methylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-((methylamino)methyl)thieno[3,2-d]pyrimidin-4(3H)-one; 2-[(methylamino)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 923216-51-7
• MDL Number: MFCD08691160
• PubChem SID: 162216817
• PubChem CID: 16227445

CALCULATED PROPERTIES

• Acid pKa: 9.102243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9710145
• LogD (pH = 7.4): -0.32355636
• Log P: -0.077527
• Molar Refractivity: 52.4141 cm^3
• Polarizability: 18.916271 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%