5-chloro-2-(propan-2-yl)pyrimidine

• ChemBase ID: 803790
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(cnc(nc1)C(C)C)Cl
• Canonical SMILES: CC(c1ncc(cn1)Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)7-9-3-6(8)4-10-7/h3-5H,1-2H3
• InChIKey: DPVOWMBARIWBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-isopropylpyrimidine
• Synonyms: 5-CHLORO-2-(PROPAN-2-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3045223
• LogD (pH = 7.4): 2.304542
• Log P: 2.3045423
• Molar Refractivity: 41.3529 cm^3
• Polarizability: 15.892636 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%