Geometry & MOs

Info

ID:	181549
PubChem CID:	76760605
Reduced:	ON6C25H32 (1)
Stoich.:	AB6C25D32 (1)
Weight, g/mol:	563.277551
ΔH_f, kcal/mol:	15.26
Dipole, Da:	5.74
IP(EA), eV:	-9.03(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylamino]-4-[[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1CNC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)N)C#N

DOS

IR

Vibrations