C18H18N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DR31
FormulaC18H18N3O2S
IUPAC InChI Key
ZGZCDZNGKAMFQQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-11-5-7-13(8-6-11)10-24-15-12(2)9-19-16-14(15)17(22)21(4)18(23)20(16)3/h5-9H,10H2,1-4H3
IUPAC Name
1,3,6-trimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrido[3,2-e]pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1727316
ChEMBL ID 1496024
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time23:24:23 (hh:mm:ss)

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