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

• ChemBase ID: 252869
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(c(=O)[nH]c(n1)CNC)ccs2
• Canonical SMILES: CNCc1nc2sccc2c(=O)[nH]1
• InChI: InChI=1S/C8H9N3OS/c1-9-4-6-10-7(12)5-2-3-13-8(5)11-6/h2-3,9H,4H2,1H3,(H,10,11,12)
• InChIKey: ODBLLOUVFGFHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691197
• PubChem SID: 164308779
• PubChem CID: 16227475

CALCULATED PROPERTIES

• Acid pKa: 9.373924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8862166
• LogD (pH = 7.4): -0.23050928
• Log P: 0.025632562
• Molar Refractivity: 51.7899 cm^3
• Polarizability: 18.923063 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%