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

• ChemBase ID: 167833
• Molecular Formular: C15H12N4O4
• Molecular Mass: 312.28018
• Monoisotopic Mass: 312.08585488
• SMILES: c1(c(nc(nc1O)c1ncccn1)O)Oc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1Oc1c(O)nc(nc1O)c1ncccn1
• InChI: InChI=1S/C15H12N4O4/c1-22-9-5-2-3-6-10(9)23-11-14(20)18-13(19-15(11)21)12-16-7-4-8-17-12/h2-8H,1H3,(H2,18,19,20,21)
• InChIKey: SISDHOQLAPLOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine-4,6-diol
• IUPAC Traditional name: 5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine-4,6-diol
• Synonyms: 4,6-Dihydroxy-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidine; 4,6-Dihydroxy-5-(o-methoxyphenoxy)-2,2'-bipyrimidine

Database IDs

• CAS Number: 329923-15-1
• PubChem SID: 162261966
• PubChem CID: 21979541

CALCULATED PROPERTIES

• Acid pKa: 10.462767
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.124169
• LogD (pH = 7.4): 3.1238089
• Log P: 3.1241739
• Molar Refractivity: 102.3654 cm^3
• Polarizability: 30.50389 Å^3
• Polar Surface Area: 110.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Beige Solid
• Melting Point: 133-135°C

Safety Information

• Storage Condition: -20°C Freezer