4,6-dichloro-2-methylpyrimidine-5-carbaldehyde

• ChemBase ID: 804314
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(nc(nc1Cl)C)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C6H4Cl2N2O/c1-3-9-5(7)4(2-11)6(8)10-3/h2H,1H3
• InChIKey: DOMBYPXLCGLBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-dichloro-2-methylpyrimidine-5-carbaldehyde
• Synonyms: 4,6-DICHLORO-2-METHYLPYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 14160-91-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9776635
• LogD (pH = 7.4): 1.9776638
• Log P: 1.9776638
• Molar Refractivity: 45.6629 cm^3
• Polarizability: 16.272524 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%