C20H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NBQP
FormulaC20H19N3O
IUPAC InChI Key
PDLMHRUEVPVEPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O/c1-15-12-13-21-20(22-15)23-19(24)14-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,18H,14H2,1H3,(H,23,24)
IUPAC Name
N-(4-methylpyrimidin-2-yl)-3,3-di(phenyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(N[C]1=[N]=CC=[C](=[N]=1)C)CC(c1ccccc1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734324
ChEMBL ID 1702999
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 Time3:14:00 (hh:mm:ss)

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