2-ethyl-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 59306
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1c(cc(=O)[nH]c1CC)O
• Canonical SMILES: CCc1nc(O)cc(=O)[nH]1
• InChI: InChI=1S/C6H8N2O2/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: CBXPKEZRCKCOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-6-hydroxy-3H-pyrimidin-4-one
• Synonyms: 2-Ethyl-6-hydroxypyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11215314
• PubChem SID: 162064069
• PubChem CID: 520836

CALCULATED PROPERTIES

• Acid pKa: 8.071662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32626405
• LogD (pH = 7.4): 0.2436011
• Log P: 0.32743347
• Molar Refractivity: 45.2551 cm^3
• Polarizability: 13.425817 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false