2-(1-aminocyclohexyl)-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one hydrochloride

• ChemBase ID: 277755
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: n1c([nH]c2c(c1=O)CCC2)C1(N)CCCCC1.Cl
• Canonical SMILES: O=c1nc([nH]c2c1CCC2)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c14-13(7-2-1-3-8-13)12-15-10-6-4-5-9(10)11(17)16-12;/h1-8,14H2,(H,15,16,17);1H
• InChIKey: BNTWEVGNKMXOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(1-aminocyclohexyl)-1H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-aminocyclohexyl)-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD19982425
• PubChem SID: 164333665
• PubChem CID: 53619444

CALCULATED PROPERTIES

• Acid pKa: 7.261792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6266215
• LogD (pH = 7.4): -0.2545754
• Log P: -0.09466627
• Molar Refractivity: 66.4614 cm^3
• Polarizability: 25.707964 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%