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

• ChemBase ID: 278651
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: [nH]1c(nc(cc1=O)C)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc(C)cc(=O)[nH]1)(N)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-4-9(3,10)8-11-6(2)5-7(13)12-8;/h5H,4,10H2,1-3H3,(H,11,12,13);1H
• InChIKey: MLKPGPYXYQXYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminobutan-2-yl)-6-methyl-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-aminobutan-2-yl)-6-methyl-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-amino-1-methylpropyl)-6-methylpyrimidin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD20233491
• PubChem SID: 164334561
• PubChem CID: 54594946

CALCULATED PROPERTIES

• Acid pKa: 11.356271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3453825
• LogD (pH = 7.4): -0.7098186
• Log P: 0.29291144
• Molar Refractivity: 52.2597 cm^3
• Polarizability: 19.800026 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%