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

• ChemBase ID: 278357
• Molecular Formular: C9H14ClF2N3O
• Molecular Mass: 253.6767664
• Monoisotopic Mass: 253.0793462
• SMILES: n1c([nH]c(=O)cc1C(F)F)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)C(F)F)(N)C.Cl
• InChI: InChI=1S/C9H13F2N3O.ClH/c1-3-9(2,12)8-13-5(7(10)11)4-6(15)14-8;/h4,7H,3,12H2,1-2H3,(H,13,14,15);1H
• InChIKey: RNFNIFYGLVDTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982552
• PubChem SID: 164334267
• PubChem CID: 53623253

CALCULATED PROPERTIES

• Acid pKa: 10.814549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2355297
• LogD (pH = 7.4): -0.6000643
• Log P: 0.40243924
• Molar Refractivity: 52.0715 cm^3
• Polarizability: 19.367914 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.905

Product Information

• Purity: 95%