4-iodo-6-methoxypyrimidin-2-amine

• ChemBase ID: 64254
• Molecular Formular: C5H6IN3O
• Molecular Mass: 251.02511
• Monoisotopic Mass: 250.95555983
• SMILES: n1c(nc(cc1I)OC)N
• Canonical SMILES: COc1cc(I)nc(n1)N
• InChI: InChI=1S/C5H6IN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
• InChIKey: OUUIKPWOPKWOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-iodo-6-methoxypyrimidin-2-amine
• Synonyms: 4-Iodo-6-methoxypyrimidin-2-amine; 2-Amino-4-iodo-6-methoxypyrimidine

Database IDs

• CAS Number: 100594-13-6
• MDL Number: MFCD09265491
• PubChem SID: 162029993
• PubChem CID: 13824465

CALCULATED PROPERTIES

• Acid pKa: 15.770102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2973174
• LogD (pH = 7.4): 1.2979064
• Log P: 1.2979139
• Molar Refractivity: 47.216 cm^3
• Polarizability: 17.71337 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%