C13H18N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L062
FormulaC13H18N4O
IUPAC InChI Key
UAWHSHUXRSWCFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N4O/c1-5-17-10(18)7-6-9-8-14-12(15-11(9)17)16-13(2,3)4/h6-8,16H,5H2,1-4H3
IUPAC Name
2-(tert-butylamino)-8-ethylpyrido[6,5-d]pyrimidin-7-one
Common Name
Canonical SMILES (Daylight)
CCn1c(=O)ccc2=[CH]=[N]=[C](=[N]=c12)NC(C)(C)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355957
ChEMBL ID 415729
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:56:08 (hh:mm:ss)

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