6-(2,4-Difluorophenoxy)-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one | C₁₅H₁₂F₂N₄O₂ | MD Topology | NMR | X-Ray

Visualize with JSmol


Molecule Type	heteromolecule
Residue Name (RNME)	9U4T
Formula	C₁₅H₁₂F₂N₄O₂
IUPAC InChI Key	SZSRVRMTQKTNSW-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/C15H13F2N4O2/c1-18-15-19-7-8-5-12(14(22)21(2)13(8)20-15)23-11-4-3-9(16)6-10(11)17/h3-8,18H,1-2H3
IUPAC Name
Common Name	6-(2,4-Difluorophenoxy)-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Canonical SMILES (Daylight)	CN[C]1=[N]=C[C@@H]2C(=[N]=1)N(C(=O)C(=C2)Oc1ccc(F)cc1F)C
Number of atoms	35
Net Charge	0
Forcefield	multiple
Molecule ID	326791
ChemSpider ID	26335964
ChEMBL ID	1766573
Visibility	Public
Molecule Tags

Generating ...

Generating ...

Generating ...

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Click table to toggle details.

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
Non-Bonded Interactions	Bonds	Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.			Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
	Angles
	Dihedrals

Current Processing State	Completed
Total Processing Time	2 days, 11:17:53 (hh:mm:ss)

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Access to this feature is currently restricted

Access to this feature is currently restricted