4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine

• ChemBase ID: 4661
• Molecular Formular: C20H14N4O4
• Molecular Mass: 374.34956
• Monoisotopic Mass: 374.10150495
• SMILES: c1c2OCOc2ccc1Oc1nc(ncc1)Oc1ccc(cc1)n1ccnc1
• Canonical SMILES: c1cc(Oc2ccc3c(c2)OCO3)nc(n1)Oc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
• InChIKey: XPXGYINSBORUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(imidazol-1-yl)phenoxy]pyrimidine
• Synonyms: 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

Database IDs

• PubChem SID: 99443479; 160968093
• PubChem CID: 9969613

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4078605
• LogD (pH = 7.4): 3.010925
• Log P: 3.0489
• Molar Refractivity: 109.1787 cm^3
• Polarizability: 38.759228 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.71
• Solubility (Water): 7.27e-02 g/l

DETAILS

DrugBank - DB07008

Drug information: experimental