4-phenyl-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 311407
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: n1c(cc(nc1N)c1ccccc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C14H16N4/c15-14-16-12(11-6-2-1-3-7-11)10-13(17-14)18-8-4-5-9-18/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16,17)
• InChIKey: RJGLPCKWSFRLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-phenyl-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine

Database IDs

• CAS Number: 424810-78-6
• MDL Number: MFCD02215234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7625942
• LogD (pH = 7.4): 2.9320023
• Log P: 3.04097
• Molar Refractivity: 74.416 cm^3
• Polarizability: 28.430607 Å^3
• Polar Surface Area: 55.04 Å^2