N-(2,3-Dimethylphenyl)-2-oxo-2-(2,4,6-trioxohexahydro-5-pyrimidinyl)acetamide | C14H13N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4O0Q
FormulaC14H13N3O5
IUPAC InChI Key
KVOQJEUWQIGHNG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O5/c1-6-4-3-5-8(7(6)2)15-13(21)10(18)9-11(19)16-14(22)17-12(9)20/h3-5,9H,1-2H3,(H,15,21)(H2,16,17,19,20,22)
IUPAC Name
N-(2,3-dimethylphenyl)-2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide
Common NameN-(2,3-Dimethylphenyl)-2-oxo-2-(2,4,6-trioxohexahydro-5-pyrimidinyl)acetamide
Canonical SMILES (Daylight)
O=C1NC(=O)C(C(=O)N1)C(=O)C(=O)Nc1cccc(c1C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335569
ChemSpider ID327542
ChEMBL ID 1976933
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:40:05 (hh:mm:ss)

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