4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine

• ChemBase ID: 4682
• Molecular Formular: C21H16N4O4
• Molecular Mass: 388.37614
• Monoisotopic Mass: 388.11715501
• SMILES: c1c2OCOc2ccc1Oc1nc(nc(c1)C)Oc1ccc(cc1)n1ccnc1
• Canonical SMILES: Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
• InChIKey: QQBNDYARFVOEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(imidazol-1-yl)phenoxy]-6-methylpyrimidine
• Synonyms: 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

Database IDs

• PubChem SID: 160968114; 99443500
• PubChem CID: 10157080

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5784163
• LogD (pH = 7.4): 3.1815245
• Log P: 3.2195
• Molar Refractivity: 113.7702 cm^3
• Polarizability: 40.520958 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.02
• Solubility (Water): 3.70e-02 g/l

DETAILS

DrugBank - DB07029

Drug information: experimental