1,3,6-trimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 28427
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)[N+](=O)[O-]
• Canonical SMILES: O=c1n(C)c(C)c(c(=O)n1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3
• InChIKey: OSTDULKDQDIIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3,6-trimethyl-5-nitropyrimidine-2,4-dione
• Synonyms: 1,3,6-Trimethyl-5-nitropyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00091851
• PubChem SID: 160991734
• PubChem CID: 750369

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44487792
• LogD (pH = 7.4): -0.44487792
• Log P: -0.44487792
• Molar Refractivity: 47.8755 cm^3
• Polarizability: 17.207966 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