2-(aminomethyl)pyrimidin-4-amine

• ChemBase ID: 238845
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: n1c(ccnc1CN)N
• Canonical SMILES: NCc1nccc(n1)N
• InChI: InChI=1S/C5H8N4/c6-3-5-8-2-1-4(7)9-5/h1-2H,3,6H2,(H2,7,8,9)
• InChIKey: SZMHCFYVAHHONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(aminomethyl)pyrimidin-4-amine
• Synonyms: 2-(aminomethyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD10697195
• PubChem SID: 164294755
• PubChem CID: 55262859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6957052
• LogD (pH = 7.4): -1.0020806
• Log P: -0.50910825
• Molar Refractivity: 35.7203 cm^3
• Polarizability: 13.044285 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.372

Product Information

• Purity: 95%