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

• ChemBase ID: 279340
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: c1([nH]c(=O)cc(n1)COC)C(N)(CC)C.Cl
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)C(CC)(N)C.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c1-4-10(2,11)9-12-7(6-15-3)5-8(14)13-9;/h5H,4,6,11H2,1-3H3,(H,12,13,14);1H
• InChIKey: NMJCMUAKCLVNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233652
• PubChem SID: 164335250
• PubChem CID: 54595248

CALCULATED PROPERTIES

• Acid pKa: 11.337222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7491226
• LogD (pH = 7.4): -1.1135452
• Log P: -0.11087202
• Molar Refractivity: 58.5546 cm^3
• Polarizability: 22.347586 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.302

Product Information

• Purity: 95%