6-methoxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 293424
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: O=c1[nH]c(=O)cc(OC)[nH]1
• Canonical SMILES: COc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H6N2O3/c1-10-4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)
• InChIKey: SWNDNOHEVRPIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methoxy-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Methoxypyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 29458-38-6
• MDL Number: MFCD00475644
• PubChem SID: 180678955
• PubChem CID: 818116

CALCULATED PROPERTIES

• Acid pKa: 9.231722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60656166
• LogD (pH = 7.4): -0.6127607
• Log P: -0.606482
• Molar Refractivity: 41.999 cm^3
• Polarizability: 12.246633 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%