C20H15N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N1DX
FormulaC20H15N5O3
IUPAC InChI Key
QWQSBYUVCCVBCB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N5O3/c26-16-12-17(27)23-20(22-16)24-25-18(14-9-5-2-6-10-14)21-15(19(25)28)11-13-7-3-1-4-8-13/h1-11,24H,12H2,(H,22,26)
IUPAC Name
2-[[(4Z)-5-oxo-2-phenyl-4-(phenylmethylidene)imidazol-1-yl]amino]-1H-pyrimidine-4,6-dione 2-[[5-oxo-2-phenyl-4-(phenylmethylidene)imidazol-1-yl]amino]-1H-pyrimidine-4,6-dione
Common Name
Canonical SMILES (Daylight)
O=C1NC(=[N]=[C](=O)C1)NN1C(=[N]/[C](=C\c2ccccc2)/C1=O)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741504
ChEMBL ID 1973948
Visibility Public
Molecule Tags

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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time7:12:04 (hh:mm:ss)

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