2,4-dichloro-6-(propan-2-yloxy)pyrimidine

• ChemBase ID: 796859
• Molecular Formular: C7H8Cl2N2O
• Molecular Mass: 207.05722
• Monoisotopic Mass: 206.00136825
• SMILES: c1c(nc(nc1OC(C)C)Cl)Cl
• Canonical SMILES: CC(Oc1cc(Cl)nc(n1)Cl)C
• InChI: InChI=1S/C7H8Cl2N2O/c1-4(2)12-6-3-5(8)10-7(9)11-6/h3-4H,1-2H3
• InChIKey: BYQRVCCQVPPTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(propan-2-yloxy)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-isopropoxypyrimidine
• Synonyms: 2,4-Dichloro-6-isopropoxypyriMidine

Database IDs

• CAS Number: 1026787-89-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.992677
• LogD (pH = 7.4): 2.992677
• Log P: 2.992677
• Molar Refractivity: 50.0311 cm^3
• Polarizability: 18.796488 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%