C21H17FN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8WX9
FormulaC21H17FN4O2S
IUPAC InChI Key
RHPWBMIREXBABK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17FN4O2S/c22-18-4-1-3-15(8-18)13-29-21-25-20(27)17(7-16-9-23-14-24-10-16)11-26(21)12-19-5-2-6-28-19/h1-6,8-11,14H,7,12-13H2
IUPAC Name
2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)CSC1=[N]=[C](=O)C(=CN1Cc1ccco1)CC1=[CH]=[N]=[CH]=[N]=C1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907792
ChEMBL ID 85494
Visibility Public
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NMR Parameters

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 Time5:28:04 (hh:mm:ss)

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