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

• ChemBase ID: 277751
• Molecular Formular: C12H20ClN3O2
• Molecular Mass: 273.7591
• Monoisotopic Mass: 273.12440458
• SMILES: c1([nH]c(=O)cc(n1)COC)C1(N)CCCCC1.Cl
• Canonical SMILES: COCc1nc([nH]c(=O)c1)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C12H19N3O2.ClH/c1-17-8-9-7-10(16)15-11(14-9)12(13)5-3-2-4-6-12;/h7H,2-6,8,13H2,1H3,(H,14,15,16);1H
• InChIKey: YEGVNPYRBPEIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982422
• PubChem SID: 164333661
• PubChem CID: 53619438

CALCULATED PROPERTIES

• Acid pKa: 11.334634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.27179
• LogD (pH = 7.4): -0.6501677
• Log P: 0.39249313
• Molar Refractivity: 65.8774 cm^3
• Polarizability: 25.299162 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.518

Product Information

• Purity: 95%