2-N-methylpyrimidine-2,5-diamine

• ChemBase ID: 236721
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c1(ncc(cn1)N)NC
• Canonical SMILES: CNc1ncc(cn1)N
• InChI: InChI=1S/C5H8N4/c1-7-5-8-2-4(6)3-9-5/h2-3H,6H2,1H3,(H,7,8,9)
• InChIKey: MELWSUDCINDWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methylpyrimidine-2,5-diamine
• IUPAC Traditional name: 2-N-methylpyrimidine-2,5-diamine
• Synonyms: 2-N-methylpyrimidine-2,5-diamine

Database IDs

• MDL Number: MFCD14589077
• PubChem SID: 164292631
• PubChem CID: 61146915

CALCULATED PROPERTIES

• Acid pKa: 19.37097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6344476
• LogD (pH = 7.4): -0.62771297
• Log P: -0.62762636
• Molar Refractivity: 37.5625 cm^3
• Polarizability: 12.674899 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%