5-iodo-2-methylpyrimidin-4-ol

• ChemBase ID: 285123
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1c(c(cnc1C)I)O
• Canonical SMILES: Cc1ncc(c(n1)O)I
• InChI: InChI=1S/C5H5IN2O/c1-3-7-2-4(6)5(9)8-3/h2H,1H3,(H,7,8,9)
• InChIKey: YHRKDVUUDCGJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-iodo-2-methylpyrimidin-4-ol
• Synonyms: 5-iodo-2-methyl-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD09746249
• PubChem SID: 180670654
• PubChem CID: 13636515

CALCULATED PROPERTIES

• Acid pKa: 10.997591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.787633
• LogD (pH = 7.4): 1.7875359
• Log P: 1.7876427
• Molar Refractivity: 43.0036 cm^3
• Polarizability: 16.350357 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%