C21H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SE5F
FormulaC21H16N4O2
IUPAC InChI Key
USLKRMOFFWAEJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16N4O2/c1-23-17-13-25(16-10-6-7-14(11-16)12-22)19(15-8-4-3-5-9-15)18(17)20(26)24(2)21(23)27/h3-11,13H,1-2H3
IUPAC Name
3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[4,3-d]pyrimidin-6-yl)benzonitrile
Common Name
Canonical SMILES (Daylight)
N#Cc1cccc(c1)n1cc2c(c1c1ccccc1)c(=O)n(c(=O)n2C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734406
ChEMBL ID 1704497
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:08:37 (hh:mm:ss)

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