4,5-dichloro-6-(propan-2-yl)pyrimidine

• ChemBase ID: 804307
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: c1(c(ncnc1C(C)C)Cl)Cl
• Canonical SMILES: CC(c1ncnc(c1Cl)Cl)C
• InChI: InChI=1S/C7H8Cl2N2/c1-4(2)6-5(8)7(9)11-3-10-6/h3-4H,1-2H3
• InChIKey: DLICKGPXHFTODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-isopropylpyrimidine
• Synonyms: 4,5-DICHLORO-6-ISOPROPYLPYRIMIDINE

Database IDs

• CAS Number: 141602-30-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8528705
• LogD (pH = 7.4): 2.852894
• Log P: 2.8528943
• Molar Refractivity: 47.1861 cm^3
• Polarizability: 17.91242 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%