4-(1,3-Benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine | C20H14N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NY19
FormulaC20H14N4O4
IUPAC InChI Key
LREOQMRZYJLKTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N4O4/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/h1-6,8-9,11-12H,7,10,13H2
IUPAC Name
Common Name4-(1,3-Benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
Canonical SMILES (Daylight)
c1cc(cc2c1OCO2)OC1=[N]=[C](=[N]=CC1)Oc1ccc(cc1)N1C=[N]=CC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID313562
ChemSpider ID8145205
ChEMBL ID 243978
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:53:08 (hh:mm:ss)

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