C13H11BrN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TRWS
FormulaC13H11BrN6
IUPAC InChI Key
FWKDPJDOYGRAEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11BrN6/c1-15-13-16-6-10-11(20-13)12(18-7-17-10)19-9-4-2-3-8(14)5-9/h2-7,15,19H,1H3
IUPAC Name
N'-(3-bromophenyl)-N-methylpyrimido[4,5-e]pyrimidine-2,8-diamine
Common Name
Canonical SMILES (Daylight)
CN[C]1=[N]=[CH]=[C]2=[N]=[CH]=[N]=C(C2=[N]=1)Nc1cccc(c1)Br
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176797
ChEMBL ID 299622
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 12:32:40 (hh:mm:ss)

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