6-(diethoxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 297797
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: CCOC(c1cc(=O)[nH]c(=O)[nH]1)OCC
• Canonical SMILES: CCOC(c1cc(=O)[nH]c(=O)[nH]1)OCC
• InChI: InChI=1S/C9H14N2O4/c1-3-14-8(15-4-2)6-5-7(12)11-9(13)10-6/h5,8H,3-4H2,1-2H3,(H2,10,11,12,13)
• InChIKey: LQCCRJJNSIGAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethoxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(diethoxymethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(Diethoxymethyl)pyrimidine-2,4(1H,3H)-dione; Uracil-6-carboxaldehyde diethyl acetal; 6-(Diethoxymethyl)uracil; 6-(二乙氧基甲基)尿嘧啶

Database IDs

• CAS Number: 16953-48-3
• MDL Number: MFCD12755731
• PubChem SID: 180683328
• PubChem CID: 44720629

CALCULATED PROPERTIES

• Acid pKa: 9.034669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06460862
• LogD (pH = 7.4): -0.07432541
• Log P: -0.064483285
• Molar Refractivity: 53.3616 cm^3
• Polarizability: 20.261084 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%