Geometry & MOs

Info

ID:	307073
PubChem CID:	125267469
Reduced:	N3O3H19C20 (1)
Stoich.:	A3B3C19D20 (1)
Weight, g/mol:	250.057612
ΔH_f, kcal/mol:	-4.27
Dipole, Da:	4.88
IP(EA), eV:	-8.54(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)[C@H](CC2=C3C=C(C=CC3=NC2)OC)C#N

DOS

IR

Vibrations