Geometry & MOs

Info

ID:	442820
PubChem CID:	135256429
Reduced:	ON7H23C24 (1)
Stoich.:	AB7C23D24 (1)
Weight, g/mol:	272.082874
ΔH_f, kcal/mol:	98.29
Dipole, Da:	6.11
IP(EA), eV:	-9.3(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=C3)CC4=NC(=CC=C4)C(C)(C)O)C#N

DOS

IR

Vibrations