C20H18BrFN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZEHU
FormulaC20H18BrFN4O2
IUPAC InChI Key
RVHVDNOBWGPJJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18BrFN4O2/c21-14-5-7-15(8-6-14)26-19(27)13-18(23-20(26)28)25-11-9-24(10-12-25)17-4-2-1-3-16(17)22/h1-8,13H,9-12H2,(H,23,28)
IUPAC Name
3-(4-bromophenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
Brc1ccc(cc1)n1c(=O)cc([nH]c1=O)N1CCN(CC1)c1ccccc1F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937056
ChEMBL ID 1549073
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 Time2:26:05 (hh:mm:ss)

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