5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 28420
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: C1(=C(O)C)C(=O)NC(=O)NC1=O
• Canonical SMILES: CC(=C1C(=O)NC(=O)NC1=O)O
• InChI: InChI=1S/C6H6N2O4/c1-2(9)3-4(10)7-6(12)8-5(3)11/h9H,1H3,(H2,7,8,10,11,12)
• InChIKey: FZYQXHPLCISFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(1-Hydroxyethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD01852679
• PubChem SID: 160991727
• PubChem CID: 54686424

CALCULATED PROPERTIES

• Acid pKa: 3.2980006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.524482
• LogD (pH = 7.4): -4.8957877
• Log P: -1.3378085
• Molar Refractivity: 38.1495 cm^3
• Polarizability: 14.169743 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds