C17H18N6O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)236S
FormulaC17H18N6O2S
IUPAC InChI Key
BRJAIVLDXLVHQH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9,20H,1-4H3,(H,24,25)
IUPAC Name
N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethyl-2-nitrobenzene-1,4-diamine
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1cc(ccc1N(C)C)N[C]1=[N]=[CH]=CC(=[N]=1)C1=[C](=[N]=C(S1)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769112
ChEMBL ID 295484
Visibility Public
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1H NMR Spectrum

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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 Time8:04:04 (hh:mm:ss)

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