(4R)-5-Acetyl-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G8FV
FormulaC14H16N2O3
IUPAC InChI Key
ZGOHIZMNXVJNSY-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c1-8-12(9(2)17)13(16-14(18)15-8)10-6-4-5-7-11(10)19-3/h4-7,13H,1-3H3,(H2,15,16,18)/t13-/m1/s1
IUPAC Name
(4R)-5-acetyl-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
Common Name(4R)-5-Acetyl-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
Canonical SMILES (Daylight)
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(OC)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320264
ChemSpider ID5464338
ChEMBL ID 1303724
Visibility Public
Molecule Tags

Force Field Parameters

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time8:52:23 (hh:mm:ss)

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