Geometry & MOs

Info

ID:	296455
PubChem CID:	117575463
Reduced:	BrN5C13H14 (1)
Stoich.:	AB5C13D14 (1)
Weight, g/mol:	263.210996
ΔH_f, kcal/mol:	83.96
Dipole, Da:	4.78
IP(EA), eV:	-8.83(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-butan-2-yl-6-N-(piperidin-3-ylmethyl)pyrimidine-4,6-diamine

Drug info:

PubChemData

Smile

C1C(CN1)NC2=NC=NC(=C2)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations