6-chloro-N-methyl-2-phenylpyrimidin-4-amine

• ChemBase ID: 42885
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1(nc(cc(n1)Cl)NC)c1ccccc1
• Canonical SMILES: CNc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H10ClN3/c1-13-10-7-9(12)14-11(15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
• InChIKey: WWDBWADSTGHCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methyl-2-phenylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-methyl-2-phenylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-methyl-2-phenyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD00697490
• PubChem SID: 162047648
• PubChem CID: 25918821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4356334
• LogD (pH = 7.4): 3.4386
• Log P: 3.438638
• Molar Refractivity: 74.5068 cm^3
• Polarizability: 23.722042 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%