2-(2-aminobutan-2-yl)-6-ethyl-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase ID: 278525
• Molecular Formular: C10H18ClN3O
• Molecular Mass: 231.72242
• Monoisotopic Mass: 231.11383989
• SMILES: c1([nH]c(=O)cc(n1)CC)C(N)(CC)C.Cl
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)C(CC)(N)C.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-4-7-6-8(14)13-9(12-7)10(3,11)5-2;/h6H,4-5,11H2,1-3H3,(H,12,13,14);1H
• InChIKey: XBISDYAEHXQQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminobutan-2-yl)-6-ethyl-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-aminobutan-2-yl)-6-ethyl-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(2-aminobutan-2-yl)-6-ethyl-3,4-dihydropyrimidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD19982584
• PubChem SID: 164334435
• PubChem CID: 53623248

CALCULATED PROPERTIES

• Acid pKa: 11.354358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8228557
• LogD (pH = 7.4): -0.18729019
• Log P: 0.81543386
• Molar Refractivity: 56.7837 cm^3
• Polarizability: 21.639956 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%