N-(1,3-Benzodioxol-5-yl)-2-chloro-N-methyl-4-quinazolinamine | C16H12ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TZX6
FormulaC16H12ClN3O2
IUPAC InChI Key
FIGKQHZRFUHZMN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClN3O2/c1-20(10-6-7-13-14(8-10)22-9-21-13)15-11-4-2-3-5-12(11)18-16(17)19-15/h2-8,11H,9H2,1H3
IUPAC Name
N-(1,3-benzodioxol-5-yl)-2-chloro-N-methylquinazolin-4-amine
Common NameN-(1,3-Benzodioxol-5-yl)-2-chloro-N-methyl-4-quinazolinamine
Canonical SMILES (Daylight)
CN(C1=[N]=[C](=[N]=[C]2=CC=CC=C12)Cl)c1ccc2c(c1)OCO2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275242
ChemSpider ID9711705
ChEMBL ID 457628
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:01:00 (hh:mm:ss)

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