N-(4-Cyanophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide | C27H27N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZME5
FormulaC27H27N5O4
IUPAC InChI Key
BECUPSZIIZFXCR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H27N5O4/c1-3-13-31-23-15-22(30-25(23)26(34)32(14-4-2)27(31)35)19-7-11-21(12-8-19)36-17-24(33)29-20-9-5-18(16-28)6-10-20/h5-12,15,30H,3-4,13-14,17H2,1-2H3,(H,29,33)
IUPAC Name
Common NameN-(4-Cyanophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
Canonical SMILES (Daylight)
CCC[N+]1C(=O)[N+](CCC)C(=O)C2=C1C=C([NH+]2)c1ccc(cc1)OCC(=O)NC1=CCC(=CC1)C#N
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID335926
ChemSpider ID9823497
Visibility Public
Molecule Tags

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 Time0:10:59 (hh:mm:ss)

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