C17H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F29Q
FormulaC17H21N5O
IUPAC InChI Key
ZYPAXRLBWBBNQV-LDADJPATSA-N
IUPAC InChI
InChI=1S/C17H21N5O/c1-13-11-14(2)20-17(19-13)21-18-12-15-3-5-16(6-4-15)22-7-9-23-10-8-22/h3-6,11-12,21H,7-10H2,1-2H3/b18-12+
IUPAC Name
4,6-dimethyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]pyrimidin-2-amine
Common Name
Canonical SMILES (Daylight)
CC1=[N]=[C](=[N]=[C](=C1)C)N/N=C/c1ccc(cc1)N1CCOCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823642
ChEMBL ID 3190474
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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 Time2:54:01 (hh:mm:ss)

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