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

• ChemBase ID: 279020
• Molecular Formular: C9H13ClF3N3O
• Molecular Mass: 271.6672296
• Monoisotopic Mass: 271.06992439
• SMILES: n1c(cc(=O)[nH]c1C(N)(CC)C)C(F)(F)F.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C9H12F3N3O.ClH/c1-3-8(2,13)7-14-5(9(10,11)12)4-6(16)15-7;/h4H,3,13H2,1-2H3,(H,14,15,16);1H
• InChIKey: YDGBOWQMXFCUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233579
• PubChem SID: 164334930
• PubChem CID: 54595097

CALCULATED PROPERTIES

• Acid pKa: 10.543093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7464257
• LogD (pH = 7.4): -0.111107096
• Log P: 0.8911997
• Molar Refractivity: 52.9612 cm^3
• Polarizability: 19.257082 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%