1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE | C21H22N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M8Z4
FormulaC21H22N2O5
IUPAC InChI Key
CSXNPJKDZKLDET-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
IUPAC Name
1-(2-hydroxyethoxymethyl)-5-[[3-(phenylmethoxy)phenyl]methyl]pyrimidine-2,4-dione
Common Name1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Canonical SMILES (Daylight)
OCCOCn1cc(c(=O)[nH]c1=O)Cc1cccc(c1)OCc1ccccc1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID313624
ChemSpider ID118256
ChEMBL ID 277577
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:23:30 (hh:mm:ss)

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