4-(1,3-Benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine | C21H16N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1UZL
FormulaC21H16N4O4
IUPAC InChI Key
BKBCKWLEZIXBMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N4O4/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/h2-8,11-12H,9-10,13H2,1H3
IUPAC Name
Common Name4-(1,3-Benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
Canonical SMILES (Daylight)
CC1=[N]=[C](=[N]=C(C1)Oc1cc2OCOc2cc1)Oc1ccc(cc1)N1C=[N]=CC1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID313561
ChemSpider ID8332588
Visibility Public
Molecule Tags

Format

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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, 5:41:01 (hh:mm:ss)

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