6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyrimidine | C13H12F3N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5MQA
FormulaC13H12F3N5O2
IUPAC InChI Key
CSRHXKOMSKYUKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)18-9(7)22-3)10-19-20-11(23-10)13(14,15)16/h4-5H2,1-3H3
IUPAC Name
Common Name6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyrimidine
Canonical SMILES (Daylight)
CCC1=C(N2[C](=[N]=C1OC)=[N]=C(C2)c1oc(nn1)C(F)(F)F)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306514
ChemSpider ID14795435
ChEMBL ID 64988
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:43:33 (hh:mm:ss)

ATB Pipeline Setting

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