C17H20ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WOJ1
FormulaC17H20ClN3O
IUPAC InChI Key
QULDFUHSGDXSMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20ClN3O/c1-22-9-6-16-19-10-13(11-20-16)12-21-17(7-8-17)14-2-4-15(18)5-3-14/h2-5,10-11,21H,6-9,12H2,1H3
IUPAC Name
1-(4-chlorophenyl)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]cyclopropan-1-amine
Common Name
Canonical SMILES (Daylight)
COCC[C]1=[N]=CC(=[CH]=[N]=1)CNC1(CC1)c1ccc(cc1)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633504
ChEMBL ID 3449050
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:55:39 (hh:mm:ss)

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