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

• ChemBase ID: 277748
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: c1([nH]c(=O)cc(n1)CCC)C1(N)CCCCC1.Cl
• Canonical SMILES: CCCc1nc([nH]c(=O)c1)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-2-6-10-9-11(17)16-12(15-10)13(14)7-4-3-5-8-13;/h9H,2-8,14H2,1H3,(H,15,16,17);1H
• InChIKey: IFAHDMVXWBCXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982419
• PubChem SID: 164333658
• PubChem CID: 53619434

CALCULATED PROPERTIES

• Acid pKa: 11.351651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9009531
• LogD (pH = 7.4): 0.7206549
• Log P: 1.7633677
• Molar Refractivity: 68.7075 cm^3
• Polarizability: 26.435537 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%