C17H15Cl2N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4580
FormulaC17H15Cl2N5O3
IUPAC InChI Key
XZOHZNHELWHLMG-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H15Cl2N5O3/c1-8-5-9(2)21-16(20-8)23-17-22-14(25)7-13(15(26)27)24(17)12-4-3-10(18)6-11(12)19/h3-6,13,23H,7H2,1-2H3,(H,26,27)/t13-/m1/s1
IUPAC Name
(4R)-3-(2,4-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-6-oxo-4,5-dihydropyrimidine-4-carboxylic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1C[C](=O)=[N]=C(N1c1ccc(cc1Cl)Cl)N[C]1=[N]=C(C)C=[C](=[N]=1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572425
ChEMBL ID 1306037
Visibility Public
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1H NMR Spectrum

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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 Time1:50:09 (hh:mm:ss)

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