Geometry & MOs

Info

ID:	186248
PubChem CID:	77411481
Reduced:	O4N7C29H31 (1)
Stoich.:	A4B7C29D31 (1)
Weight, g/mol:	527.246787
ΔH_f, kcal/mol:	-30.94
Dipole, Da:	6.76
IP(EA), eV:	-8.57(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[4-[(2,5-diamino-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl]carbamate

Drug info:

PubChemData

Smile

CNC(=O)C1CC(NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC5=C(C4)CCC=C5C6=CC=CC=N6)OC

DOS

IR

Vibrations