6-Acetyl-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | C11H11N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)02OK
FormulaC11H11N3O3
IUPAC InChI Key
ITHRXMZRLLRJTL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H12N3O3/c1-5-7(6(2)15)4-8-9(12-5)14(3)11(17)13-10(8)16/h4,7H,1-3H3,(H,13,16,17)
IUPAC Name
Common Name6-Acetyl-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
Canonical SMILES (Daylight)
CC(=O)C1=[C](=[N]=c2c(=C1)c(=O)[nH]c(=O)n2C)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID139010
ChemSpider ID28614076
ChEMBL ID 3438445
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time5:34:52 (hh:mm:ss)

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