1-(methoxymethyl)-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 803966
• Molecular Formular: C6H7N3O5
• Molecular Mass: 201.13688
• Monoisotopic Mass: 201.03857034
• SMILES: O=c1c(cn(c(=O)[nH]1)COC)[N+](=O)[O-]
• Canonical SMILES: COCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O5/c1-14-3-8-2-4(9(12)13)5(10)7-6(8)11/h2H,3H2,1H3,(H,7,10,11)
• InChIKey: ZLFKOIUSIDISRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(methoxymethyl)-5-nitro-3H-pyrimidine-2,4-dione
• Synonyms: 5-NITRO-1-METHOXYMETHYLURACIL

Database IDs

• CAS Number: 179523-90-1

CALCULATED PROPERTIES

• Acid pKa: 5.907553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93967086
• LogD (pH = 7.4): -2.1726532
• Log P: -0.79820126
• Molar Refractivity: 42.0085 cm^3
• Polarizability: 16.195015 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%