2-(1-aminocyclopentyl)-6-ethyl-5-methyl-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase ID: 281339
• Molecular Formular: C12H20ClN3O
• Molecular Mass: 257.7597
• Monoisotopic Mass: 257.12948996
• SMILES: [nH]1c(nc(c(c1=O)C)CC)C1(N)CCCC1.Cl
• Canonical SMILES: CCc1nc([nH]c(=O)c1C)C1(N)CCCC1.Cl
• InChI: InChI=1S/C12H19N3O.ClH/c1-3-9-8(2)10(16)15-11(14-9)12(13)6-4-5-7-12;/h3-7,13H2,1-2H3,(H,14,15,16);1H
• InChIKey: NWBYUTPQSORNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclopentyl)-6-ethyl-5-methyl-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclopentyl)-6-ethyl-5-methyl-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-aminocyclopentyl)-6-ethyl-5-methylpyrimidin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD20441619
• PubChem SID: 180666870
• PubChem CID: 54595411

CALCULATED PROPERTIES

• Acid pKa: 11.305296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3945211
• LogD (pH = 7.4): 0.2270846
• Log P: 1.2697808
• Molar Refractivity: 63.8626 cm^3
• Polarizability: 24.594286 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%