C17H17Cl2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)78TN
FormulaC17H17Cl2N4O2
IUPAC InChI Key
UZEPPAOAIDTLTK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
IUPAC Name
N-[(2,4-dichlorophenyl)methyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)CNC(=O)N1CCC(CC1)O[C]1=NC=CC=[N]=1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713954
ChEMBL ID 589136
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 Time1:32:28 (hh:mm:ss)

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