Methyl2-[(4-chloro-6-methoxy-2-pyrimidinyl)oxy]benzoate | C13H11ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V8UC
FormulaC13H11ClN2O4
IUPAC InChI Key
ORHIRZXQZYZJDF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClN2O4/c1-18-11-7-10(14)15-13(16-11)20-9-6-4-3-5-8(9)12(17)19-2/h3-6H,7H2,1-2H3
IUPAC Name
Common NameMethyl2-[(4-chloro-6-methoxy-2-pyrimidinyl)oxy]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccccc1O[C]1=[N]=C(OC)C=[C](=[N]=1)Cl
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID184197
ChemSpider ID743031
ChEMBL ID 1306404
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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Current Processing StateCompleted
Total Processing Time32 days, 11:52:29 (hh:mm:ss)

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