2-(1-aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase ID: 277749
• Molecular Formular: C11H15ClF3N3O
• Molecular Mass: 297.7045096
• Monoisotopic Mass: 297.08557446
• SMILES: n1c([nH]c(=O)cc1C(F)(F)F)C1(N)CCCCC1.Cl
• Canonical SMILES: FC(c1nc([nH]c(=O)c1)C1(N)CCCCC1)(F)F.Cl
• InChI: InChI=1S/C11H14F3N3O.ClH/c12-11(13,14)7-6-8(18)17-9(16-7)10(15)4-2-1-3-5-10;/h6H,1-5,15H2,(H,16,17,18);1H
• InChIKey: STTNXDQXSFNMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclohexyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD19982420
• PubChem SID: 164333659
• PubChem CID: 54594734

CALCULATED PROPERTIES

• Acid pKa: 10.541273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2690595
• LogD (pH = 7.4): 0.35236594
• Log P: 1.3945649
• Molar Refractivity: 60.284 cm^3
• Polarizability: 22.163647 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%