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

• ChemBase ID: 278980
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: [nH]1c(nccc1=O)C1(N)CCCCC1.Cl
• Canonical SMILES: NC1(CCCCC1)c1nccc(=O)[nH]1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c11-10(5-2-1-3-6-10)9-12-7-4-8(14)13-9;/h4,7H,1-3,5-6,11H2,(H,12,13,14);1H
• InChIKey: JLJJBEZPDMQDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233565
• PubChem SID: 164334890
• PubChem CID: 54595072

CALCULATED PROPERTIES

• Acid pKa: 11.371572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.070344
• LogD (pH = 7.4): -0.44885895
• Log P: 0.5942039
• Molar Refractivity: 53.7634 cm^3
• Polarizability: 20.914452 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%