[2-(4-chlorophenyl)pyrimidin-5-yl]methanamine

• ChemBase ID: 803604
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: C(N)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3/c12-10-3-1-9(2-4-10)11-14-6-8(5-13)7-15-11/h1-4,6-7H,5,13H2
• InChIKey: NQZPFDLTMRIJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(4-chlorophenyl)pyrimidin-5-yl]methanamine
• Synonyms: 1-[2-(4-CHLOROPHENYL)PYRIMIDIN-5-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89203805
• LogD (pH = 7.4): 0.6108449
• Log P: 2.0943747
• Molar Refractivity: 71.4116 cm^3
• Polarizability: 24.043524 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%