1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carbaldehyde

• ChemBase ID: 15187
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)C=O
• Canonical SMILES: O=CC1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C7H8N2O4/c1-8-5(11)4(3-10)6(12)9(2)7(8)13/h3-4H,1-2H3
• InChIKey: NADASDWWUUDZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carbaldehyde
• Synonyms: 1,3-Dimethyl-2,4,6-trioxo-hexahydro-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 42604-63-7
• MDL Number: MFCD00219571
• PubChem SID: 160978494
• PubChem CID: 2785820

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -3.3468168
• LogD (pH = 7.4): -3.3468173
• Log P: -1.2476283
• Molar Refractivity: 41.1345 cm^3
• Polarizability: 15.697838 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -2.4706588
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false