2,2-Dimethyl-N-[(1S)-2,2,2-trichloro-1-(6-oxo-1(6H)-pyrimidinyl)ethyl]propanamide | C11H13Cl3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E777
FormulaC11H13Cl3N3O2
IUPAC InChI Key
VHTMSIJIUKOPDY-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C11H14Cl3N3O2/c1-10(2,3)9(19)16-8(11(12,13)14)17-6-15-5-4-7(17)18/h4-6,8H,1-3H3,(H,16,19)/t8-/m0/s1
IUPAC Name
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-(6-oxopyrimidin-1-yl)ethyl]propanamide
Common Name2,2-Dimethyl-N-[(1S)-2,2,2-trichloro-1-(6-oxo-1(6H)-pyrimidinyl)ethyl]propanamide
Canonical SMILES (Daylight)
O=C(C(C)(C)C)N[C@H](C(Cl)(Cl)Cl)n1cnccc1=O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID243796
ChemSpider ID667809
ChEMBL ID 1404537
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 Time34 days, 22:59:59 (hh:mm:ss)

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