2,6-di-tert-butyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 239279
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=c1cc(nc([nH]1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C12H20N2O/c1-11(2,3)8-7-9(15)14-10(13-8)12(4,5)6/h7H,1-6H3,(H,13,14,15)
• InChIKey: PZLGMNBLXLMEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-di-tert-butyl-3H-pyrimidin-4-one
• Synonyms: 2,6-di-tert-butyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD12137510
• PubChem SID: 164295189
• PubChem CID: 824741

CALCULATED PROPERTIES

• Acid pKa: 11.4971485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7579653
• LogD (pH = 7.4): 2.75799
• Log P: 2.7580214
• Molar Refractivity: 62.2649 cm^3
• Polarizability: 23.795992 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%