Geometry & MOs

Info

ID:	123392
PubChem CID:	50845522
Reduced:	O2F3N4C26H27 (1)
Stoich.:	A2B3C4D26E27 (1)
Weight, g/mol:	469.251147
ΔH_f, kcal/mol:	-177.45
Dipole, Da:	7.67
IP(EA), eV:	-8.75(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)OC2=NC=NC(=C2)N3CCC(CC3)C(=O)NCC4=CC(=CC=C4)C(F)(F)F)C

DOS

IR

Vibrations