1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 256855
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(=O)[nH]c(=O)n(c1)CCO)C(=O)N
• Canonical SMILES: OCCn1cc(C(=O)N)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H9N3O4/c8-5(12)4-3-10(1-2-11)7(14)9-6(4)13/h3,11H,1-2H2,(H2,8,12)(H,9,13,14)
• InChIKey: IBASEJUMHPUOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD11099498
• PubChem SID: 164312765
• PubChem CID: 39869707

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.5415628
• LogD (pH = 7.4): -2.5528722
• Log P: -2.5414164
• Molar Refractivity: 45.0548 cm^3
• Polarizability: 17.142944 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.967906
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.082

Product Information

• Purity: 95%