1-methyl-1,3-diazinan-2-one

• ChemBase ID: 57842
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1CNC(=O)N(C1)C
• Canonical SMILES: O=C1NCCCN1C
• InChI: InChI=1S/C5H10N2O/c1-7-4-2-3-6-5(7)8/h2-4H2,1H3,(H,6,8)
• InChIKey: COYPZADTXISTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,3-diazinan-2-one
• IUPAC Traditional name: 1-methyl-1,3-diazinan-2-one
• Synonyms: 1-Methyltetrahydropyrimidin-2(1H)-one; 1-methyltetrahydro-2(1H)-pyrimidinone

Database IDs

• CAS Number: 10166-54-8
• MDL Number: MFCD00196814
• PubChem SID: 162062605
• PubChem CID: 12867748

CALCULATED PROPERTIES

• Acid pKa: 14.391056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8043709
• LogD (pH = 7.4): -0.8043709
• Log P: -0.8043709
• Molar Refractivity: 30.7291 cm^3
• Polarizability: 11.584517 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