C19H19N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J2FO
FormulaC19H19N5O3
IUPAC InChI Key
BMGUXSMTCFHXBX-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C19H19N5O3/c1-12-5-3-4-6-15(12)21-19-23-16(22-18(20)24-19)11-26-17(25)10-9-14-8-7-13(2)27-14/h3-10,21H,11,20H2,1-2H3/b10-9+
IUPAC Name
[4-amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl 3-(5-methylfuran-2-yl)prop-2-enoate
Common Name
Canonical SMILES (Daylight)
O=C(OC[C]1=[N]=[C](=[N]=[C](=[N]=1)Nc1ccccc1C)N)/C=C/c1ccc(o1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937105
ChEMBL ID 1550310
Visibility Public
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Format

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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time3:32:25 (hh:mm:ss)

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