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

• ChemBase ID: 277662
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: c1([nH]c(=O)cc(n1)C)C1(N)CCCC1.Cl
• Canonical SMILES: NC1(CCCC1)c1nc(C)cc(=O)[nH]1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-7-6-8(14)13-9(12-7)10(11)4-2-3-5-10;/h6H,2-5,11H2,1H3,(H,12,13,14);1H
• InChIKey: IITHRVWTHGKIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982404
• PubChem SID: 164333572
• PubChem CID: 53619189

CALCULATED PROPERTIES

• Acid pKa: 11.353678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3126163
• LogD (pH = 7.4): -0.6910105
• Log P: 0.35170794
• Molar Refractivity: 54.9815 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): -0.376

Product Information

• Purity: 95%