4,6-dichloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine

• ChemBase ID: 67673
• Molecular Formular: C15H10Cl2N4O2
• Molecular Mass: 349.1715
• Monoisotopic Mass: 348.01808094
• SMILES: c1(nc(c(c(n1)Cl)Oc1c(cccc1)OC)Cl)c1ncccn1
• Canonical SMILES: COc1ccccc1Oc1c(Cl)nc(nc1Cl)c1ncccn1
• InChI: InChI=1S/C15H10Cl2N4O2/c1-22-9-5-2-3-6-10(9)23-11-12(16)20-15(21-13(11)17)14-18-7-4-8-19-14/h2-8H,1H3
• InChIKey: IZGOBGVYADHVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine
• Synonyms: 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2-bipyrimidine; 4,6-Dichloro-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidine; 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine; 4,6-Dichloro-5-(2-methoxyphenoxy)-[2,2']-bipyrimidine

Database IDs

• CAS Number: 150728-13-5
• MDL Number: MFCD03839838
• PubChem SID: 162033408
• PubChem CID: 10545706

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1455007
• LogD (pH = 7.4): 4.1455007
• Log P: 4.1455007
• Molar Refractivity: 109.5088 cm^3
• Polarizability: 33.226562 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Pale Brown Solid,
• Melting Point: 157-159°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%

REFERENCES

• Morimoto, H., et al.: J. Med. Chem., 44, 3369 (2001)