5-iodo-N-methylpyrimidin-2-amine

• ChemBase ID: 235360
• Molecular Formular: C5H6IN3
• Molecular Mass: 235.02571
• Monoisotopic Mass: 234.96064521
• SMILES: c1(ncc(cn1)I)NC
• Canonical SMILES: CNc1ncc(cn1)I
• InChI: InChI=1S/C5H6IN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: JNEAWFSSFYRAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-N-methylpyrimidin-2-amine
• Synonyms: 5-iodo-N-methylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD22369795
• PubChem SID: 164291270
• PubChem CID: 13261511

CALCULATED PROPERTIES

• Acid pKa: 16.455118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1298527
• LogD (pH = 7.4): 1.1302391
• Log P: 1.1302441
• Molar Refractivity: 46.2246 cm^3
• Polarizability: 16.861254 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%