1-[(2-hydroxyethoxy)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 796731
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: c1(c(=O)[nH]c(=O)n(c1)COCCO)C
• Canonical SMILES: Cc1cn(COCCO)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H12N2O4/c1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h4,11H,2-3,5H2,1H3,(H,9,12,13)
• InChIKey: ATKOZYBRBNGECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethoxy)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2-hydroxyethoxy)methyl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-((2-Hydroxyethoxy)Methyl)-5-MethylpyriMidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 68724-11-8

CALCULATED PROPERTIES

• Acid pKa: 8.966501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8631877
• LogD (pH = 7.4): -0.87453336
• Log P: -0.86304104
• Molar Refractivity: 47.3684 cm^3
• Polarizability: 18.377232 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%