Geometry & MOs

Info

ID:	138945
PubChem CID:	52447737
Reduced:	BrFN3O3C21H21 (1)
Stoich.:	ABC3D3E21F21 (1)
Weight, g/mol:	441.093424
ΔH_f, kcal/mol:	-124.05
Dipole, Da:	3.44
IP(EA), eV:	-8.93(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R)-6-(2,6-difluorophenyl)-3,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C([C@@H](NC(=O)N1CCOC)C2=CC=CC=C2Br)C(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations