5-(aminomethyl)pyrimidin-2-amine

• ChemBase ID: 803600
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c1(cnc(nc1)N)CN
• Canonical SMILES: NCc1cnc(nc1)N
• InChI: InChI=1S/C5H8N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,1,6H2,(H2,7,8,9)
• InChIKey: HMWDLVRYRPUQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)pyrimidin-2-amine
• Synonyms: 5-(AMINOMETHYL)PYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 672324-80-0

CALCULATED PROPERTIES

• Acid pKa: 16.58097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8771112
• LogD (pH = 7.4): -2.5575516
• Log P: -0.974636
• Molar Refractivity: 35.8421 cm^3
• Polarizability: 13.046857 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%