Geometry & MOs

Info

ID:	181546
PubChem CID:	76760526
Reduced:	SO3N5C23H29 (1)
Stoich.:	AB3C5D23E29 (1)
Weight, g/mol:	472.219844
ΔH_f, kcal/mol:	-68.12
Dipole, Da:	7.09
IP(EA), eV:	-8.64(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC=C(C=C1)N2CCN(CC2)CC3=CC4=C(N=C3)N5CCCC5C(=O)N4

DOS

IR

Vibrations