Geometry & MOs

Info

ID:	178396
PubChem CID:	76322035
Reduced:	ON4C20H26 (1)
Stoich.:	AB4C20D26 (1)
Weight, g/mol:	469.04596
ΔH_f, kcal/mol:	20.64
Dipole, Da:	6.29
IP(EA), eV:	-9.01(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)-2-[5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-pyrimidin-6-yl]acetonitrile

Drug info:

PubChemData

Smile

CC(N1C(=NC=C1)/C=C\2/C(=O)/C(=C/C3=NC=CN3C(C)C)/CCC2)C

DOS

IR

Vibrations