2-Chloro-N-(6-methoxy-3-pyridinyl)-N-methyl-4-quinazolinamine | C15H13ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UB9Y
FormulaC15H13ClN4O
IUPAC InChI Key
ONIPINMEGCNBBL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15ClN4O/c1-20(10-7-8-13(21-2)17-9-10)14-11-5-3-4-6-12(11)18-15(16)19-14/h3-11H,1-2H3
IUPAC Name
2-chloro-N-(6-methoxypyridin-3-yl)-N-methylquinazolin-4-amine
Common Name2-Chloro-N-(6-methoxy-3-pyridinyl)-N-methyl-4-quinazolinamine
Canonical SMILES (Daylight)
CO[C]1=CC=C(C=[N]=1)N(C1=[N]=[C](=[N]=[C]2=CC=CC=C12)Cl)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275244
ChemSpider ID9733271
ChEMBL ID 500814
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:30:09 (hh:mm:ss)

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