C20H15Cl2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9Q39
FormulaC20H15Cl2N3O
IUPAC InChI Key
IEAFWYIBSLINKX-UKTHLTGXSA-N
IUPAC InChI
InChI=1S/C20H15Cl2N3O/c21-16-7-3-1-5-12(16)9-13-10-26-11-15-18(13)24-20(23)25-19(15)14-6-2-4-8-17(14)22/h1-9H,10-11,23H2/b13-9+
IUPAC Name
4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-5H-pyrano[4,3-d]pyrimidin-2-amine (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-5H-pyrano[4,3-d]pyrimidin-2-amine
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=C(c2ccccc2Cl)C2=[C](=[N]=1)/C(=C/c1ccccc1Cl)/COC2
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273202
ChEMBL ID 1983380
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:54:29 (hh:mm:ss)

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