2-[(4-fluorophenyl)methyl]pyrimidin-5-amine

• ChemBase ID: 271558
• Molecular Formular: C11H10FN3
• Molecular Mass: 203.2156032
• Monoisotopic Mass: 203.08587556
• SMILES: n1c(ncc(c1)N)Cc1ccc(F)cc1
• Canonical SMILES: Nc1cnc(nc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3/c12-9-3-1-8(2-4-9)5-11-14-6-10(13)7-15-11/h1-4,6-7H,5,13H2
• InChIKey: WDAIFGQKPBUAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]pyrimidin-5-amine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]pyrimidin-5-amine
• Synonyms: 2-[(4-fluorophenyl)methyl]pyrimidin-5-amine

Database IDs

• MDL Number: MFCD11104364
• PubChem SID: 164327468
• PubChem CID: 43152245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7269883
• LogD (pH = 7.4): 1.7270964
• Log P: 1.7270979
• Molar Refractivity: 56.9854 cm^3
• Polarizability: 20.698923 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%