2-{[(2-hydroxyethyl)amino]methyl}-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233235
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c12c(nc([nH]c1=O)CNCCO)scc2c1ccccc1
• Canonical SMILES: OCCNCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C15H15N3O2S/c19-7-6-16-8-12-17-14(20)13-11(9-21-15(13)18-12)10-4-2-1-3-5-10/h1-5,9,16,19H,6-8H2,(H,17,18,20)
• InChIKey: NEQOXEWXQNLFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxyethyl)amino]methyl}-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(2-hydroxyethyl)amino]methyl}-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-{[(2-hydroxyethyl)amino]methyl}-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04638739
• PubChem SID: 164289145
• PubChem CID: 2414068

CALCULATED PROPERTIES

• Acid pKa: 9.230728
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.47010988
• LogD (pH = 7.4): 0.97266513
• Log P: 1.1854523
• Molar Refractivity: 83.2184 cm^3
• Polarizability: 32.27515 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%