1,5-dimethyl-1,3-diazinan-2-one

• ChemBase ID: 59276
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(CNC(=O)N(C1)C)C
• Canonical SMILES: CN1CC(C)CNC1=O
• InChI: InChI=1S/C6H12N2O/c1-5-3-7-6(9)8(2)4-5/h5H,3-4H2,1-2H3,(H,7,9)
• InChIKey: JXLBOVNBPLHYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1,3-diazinan-2-one
• IUPAC Traditional name: 1,5-dimethyl-1,3-diazinan-2-one
• Synonyms: 1,5-dimethyltetrahydro-2(1H)-pyrimidinone; 1,5-Dimethyltetrahydropyrimidin-2(1H)-one

Database IDs

• CAS Number: 1243250-03-4
• MDL Number: MFCD17078884
• PubChem SID: 162064039
• PubChem CID: 51000285

CALCULATED PROPERTIES

• Acid pKa: 14.473899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32504734
• LogD (pH = 7.4): -0.32504734
• Log P: -0.3250473
• Molar Refractivity: 35.1455 cm^3
• Polarizability: 13.415068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false