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

• ChemBase ID: 277756
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: n1c([nH]c(=O)cc1C1CC1)C1(N)CCCCC1.Cl
• Canonical SMILES: O=c1cc(nc([nH]1)C1(N)CCCCC1)C1CC1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c14-13(6-2-1-3-7-13)12-15-10(9-4-5-9)8-11(17)16-12;/h8-9H,1-7,14H2,(H,15,16,17);1H
• InChIKey: DEOQBWGSWCYJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982426
• PubChem SID: 164333666
• PubChem CID: 54594737

CALCULATED PROPERTIES

• Acid pKa: 11.349611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4442697
• LogD (pH = 7.4): 0.17733943
• Log P: 1.2200459
• Molar Refractivity: 66.7759 cm^3
• Polarizability: 25.707964 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.627

Product Information

• Purity: 95%