2,6-dipropyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 271497
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: [nH]1c(=O)cc(nc1CCC)CCC
• Canonical SMILES: CCCc1nc(CCC)[nH]c(=O)c1
• InChI: InChI=1S/C10H16N2O/c1-3-5-8-7-10(13)12-9(11-8)6-4-2/h7H,3-6H2,1-2H3,(H,11,12,13)
• InChIKey: RTQKZZUTLPTPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12115770
• PubChem SID: 164327407
• PubChem CID: 43670461

CALCULATED PROPERTIES

• Acid pKa: 11.556985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8050963
• LogD (pH = 7.4): 1.8051565
• Log P: 1.8051844
• Molar Refractivity: 53.5217 cm^3
• Polarizability: 20.112293 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%