4,6-diiodopyrimidin-2-amine

• ChemBase ID: 292528
• Molecular Formular: C4H3I2N3
• Molecular Mass: 346.89566
• Monoisotopic Mass: 346.84164311
• SMILES: Nc1nc(I)cc(I)n1
• Canonical SMILES: Ic1cc(I)nc(n1)N
• InChI: InChI=1S/C4H3I2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
• InChIKey: KCXYZQGKUXCZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diiodopyrimidin-2-amine
• IUPAC Traditional name: 4,6-diiodopyrimidin-2-amine
• Synonyms: 2-Amino-4,6-diiodopyrimidine

Database IDs

• CAS Number: 861031-48-3
• PubChem SID: 180678059
• PubChem CID: 16726349

CALCULATED PROPERTIES

• Acid pKa: 15.814774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8226544
• LogD (pH = 7.4): 1.8226596
• Log P: 1.8226597
• Molar Refractivity: 53.5099 cm^3
• Polarizability: 20.810928 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%