C20H18N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQYL
FormulaC20H18N6
IUPAC InChI Key
WVHWXKKZBCIJKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N6/c1-14-10-15(2)12-17(11-14)24-20-23-7-5-18(25-20)26-9-8-22-19(26)16-4-3-6-21-13-16/h3-13,24H,1-2H3
IUPAC Name
N-(3,5-dimethylphenyl)-4-(2-pyridin-3-ylimidazol-1-yl)pyrimidin-2-amine
Common Name
Canonical SMILES (Daylight)
Cc1cc(cc(c1)C)N[C]1=[N]=[CH]=CC(=[N]=1)N1C=[CH]=[N]=C1C1=CC=[CH]=[N]=C1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769131
ChEMBL ID 48834
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:43:59 (hh:mm:ss)

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