C14H13N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YHZH
FormulaC14H13N5O
IUPAC InChI Key
KQTFUGYDLZJHOL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-5,7-8,13H,6H2,1-2H3,(H,17,20)
IUPAC Name
N-[4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C]1=[N]=[CH]=CC(=[N]=1)C1=[C](=[N]=c2n1cccc2)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231945
ChEMBL ID 99842
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 Time1 day, 5:47:11 (hh:mm:ss)

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