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

• ChemBase ID: 277747
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: n1c([nH]c(=O)cc1C(C)C)C1(N)CCCCC1.Cl
• Canonical SMILES: CC(c1nc([nH]c(=O)c1)C1(N)CCCCC1)C.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-9(2)10-8-11(17)16-12(15-10)13(14)6-4-3-5-7-13;/h8-9H,3-7,14H2,1-2H3,(H,15,16,17);1H
• InChIKey: OSEYEKMEJJOINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982418
• PubChem SID: 164333657
• PubChem CID: 53619436

CALCULATED PROPERTIES

• Acid pKa: 11.349847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9805445
• LogD (pH = 7.4): 0.6410652
• Log P: 1.6837718
• Molar Refractivity: 68.5781 cm^3
• Polarizability: 26.435537 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%