1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 33328
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(=O)n(c(=O)n(c1)C)C)[N+](=O)[O-]
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3
• InChIKey: SDLBIQNBDPOOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-nitropyrimidine-2,4-dione
• Synonyms: 1,3-Dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00023800
• PubChem SID: 160996635
• PubChem CID: 96370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6469506
• LogD (pH = 7.4): -0.6469506
• Log P: -0.6469506
• Molar Refractivity: 42.0564 cm^3
• Polarizability: 15.408037 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false