3-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114416
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c(=O)[nH]ccc1=O)c1ccccc1
• Canonical SMILES: O=c1cc[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-9-6-7-11-10(14)12(9)8-4-2-1-3-5-8/h1-7H,(H,11,14)
• InChIKey: QYPFXMAXNRIBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-phenyl-1H-pyrimidine-2,4-dione
• Synonyms: 3-phenylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652765
• PubChem SID: 162101126
• PubChem CID: 13863021

CALCULATED PROPERTIES

• Acid pKa: 10.260131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0263357
• LogD (pH = 7.4): 1.0257515
• Log P: 1.0263435
• Molar Refractivity: 50.6436 cm^3
• Polarizability: 19.135727 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.64

Product Information

• Purity: 95+%