5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C6H8N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)35J3
FormulaC6H8N2O3
IUPAC InChI Key
LAOZSCRCYVBSJA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)
IUPAC Name
5,5-dimethyl-1,3-diazinane-2,4,6-trione
Common Name5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Canonical SMILES (Daylight)
O=C1NC(=O)NC(=O)C1(C)C
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46090
ChemSpider ID81718
ChEMBL ID 15771
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15 days, 19:36:46 (hh:mm:ss)

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