1-(2,2-Diethoxyethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione | C11H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AG8T
FormulaC11H18N2O4
IUPAC InChI Key
NTEQMAGNJSCEDB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H18N2O4/c1-4-16-9(17-5-2)7-13-6-8(3)10(14)12-11(13)15/h6,9H,4-5,7H2,1-3H3,(H,12,14,15)
IUPAC Name
1-(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione
Common Name1-(2,2-Diethoxyethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
Canonical SMILES (Daylight)
CCOC(OCC)Cn1cc(c(=O)[nH]c1=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329558
ChemSpider ID621448
ChEMBL ID 1596074
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time21:27:27 (hh:mm:ss)

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