C17H22N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C08R
FormulaC17H22N4
IUPAC InChI Key
NHJTYNGUMBPGMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22N4/c1-14-4-5-16(15(2)12-14)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3
IUPAC Name
2-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]pyrimidine
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)CN1CCN(CC1)[C]1=[N]=CC=[CH]=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727231
ChEMBL ID 1494300
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 Time2:25:06 (hh:mm:ss)

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