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

• ChemBase ID: 278469
• Molecular Formular: C11H20ClN3O
• Molecular Mass: 245.749
• Monoisotopic Mass: 245.12948996
• SMILES: n1c([nH]c(=O)cc1C(C)C)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)C(C)C)(N)C.Cl
• InChI: InChI=1S/C11H19N3O.ClH/c1-5-11(4,12)10-13-8(7(2)3)6-9(15)14-10;/h6-7H,5,12H2,1-4H3,(H,13,14,15);1H
• InChIKey: KKIUZCGACCGTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982578
• PubChem SID: 164334379
• PubChem CID: 53623246

CALCULATED PROPERTIES

• Acid pKa: 11.35244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4578785
• LogD (pH = 7.4): 0.17768869
• Log P: 1.1804067
• Molar Refractivity: 61.2553 cm^3
• Polarizability: 23.480883 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%