Geometry & MOs

Info

ID:	443517
PubChem CID:	135259234
Reduced:	SO2N6C18H18 (1)
Stoich.:	AB2C6D18E18 (1)
Weight, g/mol:	528.383955
ΔH_f, kcal/mol:	-9.39
Dipole, Da:	2.71
IP(EA), eV:	-8.63(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4E)-N-(1-butan-2-yl-4-fluoro-4-methylcyclohexyl)-5-[[6-ethyl-5-(2-methylbutyl)pyrimidin-4-yl]amino]-2,3-dimethyl-6-oxohepta-2,4-dienamide

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC5=C4C=CN5)CCSCC3

DOS

IR

Vibrations