C19H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JJPN
FormulaC19H20N4O2S
IUPAC InChI Key
FVCKIIMWPGLEFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N4O2S/c1-25-8-7-23-12-17(9-16-10-20-14-21-11-16)18(24)22-19(23)26-13-15-5-3-2-4-6-15/h2-6,10-12,14H,7-9,13H2,1H3
IUPAC Name
1-(2-methoxyethyl)-2-(phenylmethylsulfanyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
COCCN1C=C(CC2=[CH]=[N]=[CH]=[N]=C2)[C](=[N]=C1SCc1ccccc1)=O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907789
ChEMBL ID 87634
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:59:39 (hh:mm:ss)

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