1-methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide

• ChemBase ID: 39968
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: N1C(=O)N(CC(C1=O)C(=N)N)C
• Canonical SMILES: CN1CC(C(=N)N)C(=O)NC1=O
• InChI: InChI=1S/C6H10N4O2/c1-10-2-3(4(7)8)5(11)9-6(10)12/h3H,2H2,1H3,(H3,7,8)(H,9,11,12)
• InChIKey: IXPNQXFRVYWDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-1,3-diazinane-5-carboximidamide
• Synonyms: 1-Methyl-2,4-dioxohexahydro-5-pyrimidinecarboximidamide

Database IDs

• CAS Number: 446276-07-9
• MDL Number: MFCD00172906
• PubChem SID: 161003275
• PubChem CID: 2766696

CALCULATED PROPERTIES

• Acid pKa: 11.6518955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.4067235
• LogD (pH = 7.4): -4.354913
• Log P: -2.26714
• Molar Refractivity: 51.3502 cm^3
• Polarizability: 15.47536 Å^3
• Polar Surface Area: 99.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277 °C; 275-277°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%