C17H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HX6G
FormulaC17H22N2O3
IUPAC InChI Key
JPLLGXLQFHFDNO-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C17H22N2O3/c1-3-4-8-11-22-16(20)14-12(2)18-17(21)19-15(14)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,18,19,21)/t15-/m1/s1
IUPAC Name
pentyl (6R)-4-methyl-2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxylate
Common Name
Canonical SMILES (Daylight)
CCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805216
ChEMBL ID 1595174
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:28:01 (hh:mm:ss)

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