Geometry & MOs

Info

ID:	180561
PubChem CID:	76654215
Reduced:	ClFO2N7H27C28 (1)
Stoich.:	ABC2D7E27F28 (1)
Weight, g/mol:	502.210422
ΔH_f, kcal/mol:	18.68
Dipole, Da:	4.89
IP(EA), eV:	-8.54(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1CC2=CC(=CC=C2)O)Cl)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F

DOS

IR

Vibrations