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

• ChemBase ID: 278927
• Molecular Formular: C12H22ClN3O
• Molecular Mass: 259.77558
• Monoisotopic Mass: 259.14514002
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)C(C)(C)C)(N)C.Cl
• InChI: InChI=1S/C12H21N3O.ClH/c1-6-12(5,13)10-14-8(11(2,3)4)7-9(16)15-10;/h7H,6,13H2,1-5H3,(H,14,15,16);1H
• InChIKey: UCVSRSOTWLVSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminobutan-2-yl)-6-tert-butyl-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-aminobutan-2-yl)-6-tert-butyl-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(1-amino-1-methylpropyl)-6-tert-butylpyrimidin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD20233554
• PubChem SID: 164334837
• PubChem CID: 54595042

CALCULATED PROPERTIES

• Acid pKa: 11.350518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0798731
• LogD (pH = 7.4): 0.55569565
• Log P: 1.5584075
• Molar Refractivity: 65.6534 cm^3
• Polarizability: 25.322613 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%