5-(aminomethyl)pyrimidin-4-amine

• ChemBase ID: 275287
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c1(ncncc1CN)N
• Canonical SMILES: NCc1cncnc1N
• InChI: InChI=1S/C5H8N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,1,6H2,(H2,7,8,9)
• InChIKey: MKYITYRIURYLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(aminomethyl)pyrimidin-4-amine
• Synonyms: 5-(aminomethyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD05864426
• PubChem SID: 164331197
• PubChem CID: 22220627

CALCULATED PROPERTIES

• Acid pKa: 19.939274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.741739
• LogD (pH = 7.4): -2.1227286
• Log P: -1.0589645
• Molar Refractivity: 36.2096 cm^3
• Polarizability: 13.042849 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.422

Product Information

• Purity: 95%