2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 250998
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c12c(c(=O)[nH]c(n1)C)c(c(s2)C)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C
• InChI: InChI=1S/C9H10N2OS/c1-4-5(2)13-9-7(4)8(12)10-6(3)11-9/h1-3H3,(H,10,11,12)
• InChIKey: ONHXPYXOJCRCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00457518
• PubChem SID: 164306908
• PubChem CID: 857577

CALCULATED PROPERTIES

• Acid pKa: 9.605998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8782164
• LogD (pH = 7.4): 1.8769276
• Log P: 1.8791606
• Molar Refractivity: 53.7531 cm^3
• Polarizability: 19.065264 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%