2-(2-aminopyrimidin-4-yl)-4-chloro-5-methylphenol

• ChemBase ID: 77075
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(nccc1c1cc(c(cc1O)C)Cl)N
• Canonical SMILES: Nc1nccc(n1)c1cc(Cl)c(cc1O)C
• InChI: InChI=1S/C11H10ClN3O/c1-6-4-10(16)7(5-8(6)12)9-2-3-14-11(13)15-9/h2-5,16H,1H3,(H2,13,14,15)
• InChIKey: KXTVFBAUIPWOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-4-yl)-4-chloro-5-methylphenol
• IUPAC Traditional name: 2-(2-aminopyrimidin-4-yl)-4-chloro-5-methylphenol
• Synonyms: 2-(2-Aminopyrimidin-4-yl)-4-chloro-5-methylphenol

Database IDs

• PubChem SID: 162103889
• PubChem CID: 44118670

CALCULATED PROPERTIES

• Acid pKa: 8.22997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.738653
• LogD (pH = 7.4): 2.6869988
• Log P: 2.746572
• Molar Refractivity: 63.9598 cm^3
• Polarizability: 24.853731 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant