5-(aminomethyl)-N-phenylpyrimidin-2-amine

• ChemBase ID: 77943
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: N(c1ncc(cn1)CN)c1ccccc1
• Canonical SMILES: NCc1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C11H12N4/c12-6-9-7-13-11(14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H,6,12H2,(H,13,14,15)
• InChIKey: IGMKIKUXMJLMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-phenylpyrimidin-2-amine
• Synonyms: (2-anilinopyrimidin-5-yl)methylamine; 5-(Aminomethyl)-N-phenylpyrimidin-2-amine; 5-(Aminomethyl)-2-(phenylamino)pyrimidine 95%

Database IDs

• CAS Number: 1093860-47-9
• MDL Number: MFCD11841074
• PubChem SID: 162042784
• PubChem CID: 43811051

CALCULATED PROPERTIES

• Acid pKa: 13.363105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5987736
• LogD (pH = 7.4): -0.2555633
• Log P: 1.2942157
• Molar Refractivity: 59.6279 cm^3
• Polarizability: 22.638044 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118.5-126°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%