pyrimidine-2,5-diamine

• ChemBase ID: 67718
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: c1(ncc(cn1)N)N
• Canonical SMILES: Nc1ncc(cn1)N
• InChI: InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)
• InChIKey: DNACGYGXUFTEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,5-diamine
• IUPAC Traditional name: pyrimidine-2,5-diamine
• Synonyms: 2,5-Diaminepyrimidine

Database IDs

• CAS Number: 22715-27-1
• MDL Number: MFCD00129726
• PubChem SID: 162033453
• PubChem CID: 229075

CALCULATED PROPERTIES

• Acid pKa: 19.395308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9391818
• LogD (pH = 7.4): -0.92945594
• Log P: -0.9293304
• Molar Refractivity: 32.0691 cm^3
• Polarizability: 10.844469 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%