4-chloro-2-(chloromethyl)-6-(propan-2-yl)pyrimidine

• ChemBase ID: 238727
• Molecular Formular: C8H10Cl2N2
• Molecular Mass: 205.0844
• Monoisotopic Mass: 204.02210369
• SMILES: n1c(cc(nc1CCl)C(C)C)Cl
• Canonical SMILES: ClCc1nc(cc(n1)Cl)C(C)C
• InChI: InChI=1S/C8H10Cl2N2/c1-5(2)6-3-7(10)12-8(4-9)11-6/h3,5H,4H2,1-2H3
• InChIKey: ZETOMBBQQWKLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-6-isopropylpyrimidine
• Synonyms: 4-chloro-2-(chloromethyl)-6-(propan-2-yl)pyrimidine

Database IDs

• MDL Number: MFCD18324083
• PubChem SID: 164294637
• PubChem CID: 71685901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3758411
• LogD (pH = 7.4): 3.3758504
• Log P: 3.3758504
• Molar Refractivity: 51.7589 cm^3
• Polarizability: 19.633383 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%