Geometry & MOs

Info

ID:	162817
PubChem CID:	57571002
Reduced:	FSO4N5C23H24 (1)
Stoich.:	ABC4D5E23F24 (1)
Weight, g/mol:	429.156767
ΔH_f, kcal/mol:	-127.28
Dipole, Da:	4.85
IP(EA), eV:	-9.4(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1)C(=O)N2CCC(CC2)OC3=NC=NC(=C3)NC4=C(C=C(C=C4)S(=O)(=O)C)F

DOS

IR

Vibrations