Geometry & MOs

Info

ID:	181867
PubChem CID:	76806880
Reduced:	FO2N6H23C24 (1)
Stoich.:	AB2C6D23E24 (1)
Weight, g/mol:	426.217952
ΔH_f, kcal/mol:	-16.9
Dipole, Da:	5.81
IP(EA), eV:	-9.16(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1COC(CN1C2=NC(=NC(=C2)C3=CC(=C(C=C3)C#N)F)N)CNC(=O)C4=CC=CC=C4

DOS

IR

Vibrations