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

• ChemBase ID: 274031
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: [nH]1c(nccc1=O)C(C)(C)C
• Canonical SMILES: CC(c1nccc(=O)[nH]1)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-9-5-4-6(11)10-7/h4-5H,1-3H3,(H,9,10,11)
• InChIKey: PHJLZBIRORCZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881379
• PubChem SID: 164329941
• PubChem CID: 12258917

CALCULATED PROPERTIES

• Acid pKa: 11.520817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2903258
• LogD (pH = 7.4): 1.2904217
• Log P: 1.2904525
• Molar Refractivity: 43.0521 cm^3
• Polarizability: 16.43265 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%