2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 269302
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N
• InChI: InChI=1S/C5H5N3O3/c6-4(10)2-1-3(9)8-5(11)7-2/h1H,(H2,6,10)(H2,7,8,9,11)
• InChIKey: HKFHIZASFFTQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

Database IDs

• MDL Number: MFCD01011788
• PubChem SID: 164325212
• PubChem CID: 248966

CALCULATED PROPERTIES

• Acid pKa: 8.823786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0348122
• LogD (pH = 7.4): -2.0504885
• Log P: -2.0346072
• Molar Refractivity: 35.0968 cm^3
• Polarizability: 12.828816 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.859

Product Information

• Purity: 95%