C19H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9DN0
FormulaC19H18N4O2
IUPAC InChI Key
RATIBZWAMRLVSZ-MOSHPQCFSA-N
IUPAC InChI
InChI=1S/C19H18N4O2/c1-22-17(21-15-11-7-4-8-12-15)16(18(24)23(2)19(22)25)13-20-14-9-5-3-6-10-14/h3-13,21H,1-2H3/b20-13-
IUPAC Name
1,3-dimethyl-6-(phenylamino)-5-(phenyliminomethyl)pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=c1c(/C=N\c2ccccc2)c(Nc2ccccc2)n(c(=O)n1C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741541
ChEMBL ID 1975548
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:58:22 (hh:mm:ss)

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