1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 113874
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: N1=CNC(=O)CC1=O
• Canonical SMILES: O=C1NC=NC(=O)C1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h2H,1H2,(H,5,6,7,8)
• InChIKey: HFAYWAUCHUMJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 4,6(1H,5H)-pyrimidinedione
• Synonyms: 1H-Pyrimidine-4,6-dione

Database IDs

• CAS Number: 25286-58-2
• MDL Number: MFCD00955571
• PubChem SID: 162098783
• PubChem CID: 2771092

CALCULATED PROPERTIES

• Acid pKa: 6.7620125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4487516
• LogD (pH = 7.4): -2.1523507
• Log P: -1.4256381
• Molar Refractivity: 24.6647 cm^3
• Polarizability: 9.518311 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.737

Product Information

• Purity: 95+%