Geometry & MOs

Info

ID:	79684
PubChem CID:	49829971
Reduced:	BrO2N4C18H20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	405.213795
ΔH_f, kcal/mol:	-16.27
Dipole, Da:	9.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774020
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)[NH+](C)CC3=CC=CC=C3Br

DOS

IR

Vibrations