Geometry & MOs

Info

ID:

376206

PubChem CID:

134222213

Reduced:

F3O3N7H30C31 (1)

Stoich.:

A3B3C7D30E31 (1)

Weight, g/mol:

606.03935

ΔHf, kcal/mol:

-172.38

Dipole, Da:

2.26

IP(EA), eV:

 -9.4(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[2-(4-amino-2-oxopyrimidin-1-yl)-5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chlorophenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1N2C=CC(=NC2=O)N)N3C=CC(=NC3=O)N)C(C)/C=C/C4=CC(=C(C=C4)CNC(=O)C5CC5)C(F)(F)F

DOS

IR

Vibrations