C14H10F3N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZPQ4
FormulaC14H10F3N5OS
IUPAC InChI Key
UQRPYIIDUMZQPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11F3N5OS/c15-14(16,17)9-3-1-2-4-10(9)21-11(23)7-24-13-20-6-8(5-18)12(19)22-13/h1-4,6,8H,7,19H2,(H,21,23)
IUPAC Name
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
N#CC1=[CH]=[N]=[C](=[N]=C1N)SCC(=O)Nc1ccccc1C(F)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID281022
ChEMBL ID 1390301
Visibility Public
Molecule Tags

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 2:40:23 (hh:mm:ss)

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