Geometry & MOs

Info

ID:	227741
PubChem CID:	87562367
Reduced:	ClO3N5H18C19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	420.09094
ΔH_f, kcal/mol:	-15.62
Dipole, Da:	4.38
IP(EA), eV:	-9.8(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylate

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC(=NC=C2)Cl)N[C@H](C3=CC=CC=C3)C(C=O)NC(=O)O

DOS

IR

Vibrations