5-iodo-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 43303
• Molecular Formular: C5H7IN4
• Molecular Mass: 250.04035
• Monoisotopic Mass: 249.97154424
• SMILES: n1c(c(c(nc1N)C)I)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N)I
• InChI: InChI=1S/C5H7IN4/c1-2-3(6)4(7)10-5(8)9-2/h1H3,(H4,7,8,9,10)
• InChIKey: QMUTWHHZQHROTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-iodo-6-methylpyrimidine-2,4-diamine
• Synonyms: 2,4-Diamino-5-iodo-6-methylpyrimidine; 5-Iodo-6-methylpyrimidine-2,4-diamine; 5-Iodo-6-methyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 189810-94-4
• MDL Number: MFCD12025874
• PubChem SID: 162048066
• PubChem CID: 15855792

CALCULATED PROPERTIES

• Acid pKa: 16.92832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95304704
• LogD (pH = 7.4): 0.36927557
• Log P: 0.72544175
• Molar Refractivity: 50.3366 cm^3
• Polarizability: 17.978413 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%