5-iodo-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 243383
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: [nH]1c(=O)n(cc(c1=O)I)C
• Canonical SMILES: Ic1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C5H5IN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)
• InChIKey: VQCQTJWSCCBUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-iodo-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-iodo-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD22578662
• PubChem SID: 164299293
• PubChem CID: 619776

CALCULATED PROPERTIES

• Acid pKa: 8.119638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.353041
• LogD (pH = 7.4): 0.27920988
• Log P: 0.3540705
• Molar Refractivity: 44.215 cm^3
• Polarizability: 16.843744 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%