C19H20N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y3M0
FormulaC19H20N4O
IUPAC InChI Key
UQWHVDPVOKMRDD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N4O/c1-22-8-10-23(11-9-22)19-20-17(15-5-3-2-4-6-15)13-18(21-19)16-7-12-24-14-16/h2-7,12-14H,8-11H2,1H3
IUPAC Name
4-furan-3-yl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)[C]1=[N]=C(C=[C](=[N]=1)c1ccoc1)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769042
ChEMBL ID 43434
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:48:18 (hh:mm:ss)

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