(5Z)-1-(4-Methylphenyl)-5-(1H-pyrrol-2-ylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H13N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D6O5
FormulaC16H13N3O3
IUPAC InChI Key
BIPQUPFCQZMATF-LCYFTJDESA-N
IUPAC InChI
InChI=1S/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,17H,1H3,(H,18,20,22)/b13-9-
IUPAC Name
(5Z)-1-(4-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
Common Name(5Z)-1-(4-Methylphenyl)-5-(1H-pyrrol-2-ylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
Canonical SMILES (Daylight)
Cc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2ccc[nH]2)/C1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337994
ChemSpider ID4542957
ChEMBL ID 2098477
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:49:59 (hh:mm:ss)

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