4-Chloro-6-phenyl-2-(4-pyridinyl)-5-pyrimidinecarbonitrile | C16H11ClN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XBWB
FormulaC16H11ClN4
IUPAC InChI Key
OMCHGKALZXWWNA-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C16H11ClN4/c17-15-13(10-18)14(11-4-2-1-3-5-11)20-16(21-15)12-6-8-19-9-7-12/h1-6,8-9,13H,7H2/t13-/m0/s1
IUPAC Name
Common Name4-Chloro-6-phenyl-2-(4-pyridinyl)-5-pyrimidinecarbonitrile
Canonical SMILES (Daylight)
N#C[C@@H]1C(=[N]=[C](=[N]=C1c1ccccc1)C1=CC=[N]=CC1)Cl
Number of atoms32
Net Charge2
Forcefieldmultiple
Molecule ID196501
ChemSpider ID1221793
ChEMBL ID 1512688
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time34 days, 22:59:59 (hh:mm:ss)

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