5-(aminomethyl)pyrimidine-2,4-diamine

• ChemBase ID: 811842
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: c1(c(nc(nc1)N)N)CN
• Canonical SMILES: NCc1cnc(nc1N)N
• InChI: InChI=1S/C5H9N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,1,6H2,(H4,7,8,9,10)
• InChIKey: GSCPVFNKSWRDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-(aminomethyl)pyrimidine-2,4-diamine
• Synonyms: 2,4-DIAMINO-5-AMINOMETHYL-PYRIMIDINE

Database IDs

• CAS Number: 4458-18-8

CALCULATED PROPERTIES

• Acid pKa: 16.828447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2799807
• LogD (pH = 7.4): -2.4203403
• Log P: -1.2091044
• Molar Refractivity: 40.856 cm^3
• Polarizability: 14.196658 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%