5-[(methylamino)methyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 77944
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n1cc(cnc1Nc1ccccc1)CNC
• Canonical SMILES: CNCc1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C12H14N4/c1-13-7-10-8-14-12(15-9-10)16-11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3,(H,14,15,16)
• InChIKey: IFWJJBILYKUROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylamino)methyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(methylamino)methyl]-N-phenylpyrimidin-2-amine
• Synonyms: N-methyl-(2-anilinopyrimidin-5-yl)methylamine; 5-[(Methylamino)methyl]-N-phenylpyrimidin-2-amine; 5-[(Methylamino)methyl]-2-(phenylamino)pyrimidine 95%

Database IDs

• CAS Number: 944450-95-7
• MDL Number: MFCD11841075
• PubChem SID: 162042785
• PubChem CID: 33589547

CALCULATED PROPERTIES

• Acid pKa: 13.362951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3150129
• LogD (pH = 7.4): 0.15062429
• Log P: 1.726796
• Molar Refractivity: 64.4025 cm^3
• Polarizability: 24.482552 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56.5-63°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%