Geometry & MOs

Info

ID:	427235
PubChem CID:	135156291
Reduced:	FCl2N6H21C27 (1)
Stoich.:	AB2C6D21E27 (1)
Weight, g/mol:	427.18421
ΔH_f, kcal/mol:	93.14
Dipole, Da:	3.42
IP(EA), eV:	-8.72(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(6-tert-butyl-5-fluoropyridin-3-yl)-6-oxo-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2F)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl

DOS

IR

Vibrations