Geometry & MOs

Info

ID:	443927
PubChem CID:	135260576
Reduced:	O3N8H28C29 (1)
Stoich.:	A3B8C28D29 (1)
Weight, g/mol:	234.090546
ΔH_f, kcal/mol:	44.3
Dipole, Da:	3.85
IP(EA), eV:	-9.28(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-ethynyl-2-(methylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(C(C1)C(=O)O)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)NC6CCOC6

DOS

IR

Vibrations