Geometry & MOs

Info

ID:	121744
PubChem CID:	50779870
Reduced:	BrFO2N3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	430.200491
ΔH_f, kcal/mol:	-67.88
Dipole, Da:	6.13
IP(EA), eV:	-9.02(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N=C(C(=N2)C(=O)NC3=C(C=C(C=C3)Br)F)OC(C)C

DOS

IR

Vibrations