Geometry & MOs

Info

ID:	43916
PubChem CID:	10321977
Reduced:	O4N5C24H37 (1)
Stoich.:	A4B5C24D37 (1)
Weight, g/mol:	459.274659
ΔH_f, kcal/mol:	-183.49
Dipole, Da:	4.62
IP(EA), eV:	-9.63(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)N[C@H](C#N)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C

DOS

IR

Vibrations