4-Pentyn-1-yl1,4,5,6-tetrahydro-5-pyrimidinecarboxylate | C10H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UJHW
FormulaC10H14N2O2
IUPAC InChI Key
VBSUWQFQKGWEBT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H14N2O2/c1-2-3-4-5-14-10(13)9-6-11-8-12-7-9/h1,8-9H,3-7H2,(H,11,12)
IUPAC Name
Common Name4-Pentyn-1-yl1,4,5,6-tetrahydro-5-pyrimidinecarboxylate
Canonical SMILES (Daylight)
C#CCCCOC(=O)[C@@H]1CNC=NC1
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID130600
ChemSpider ID25037663
ChEMBL ID 1189647
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13:23:05 (hh:mm:ss)

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