Geometry & MOs

Info

ID:	65607
PubChem CID:	46386671
Reduced:	BrO2N4H23C24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	428.221226
ΔH_f, kcal/mol:	4.41
Dipole, Da:	4.01
IP(EA), eV:	-8.58(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5,6-dimethyl-7-phenyl-4-(4-propan-2-ylanilino)pyrrolo[2,3-d]pyrimidine-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC(=C2C(=C(N(C2=N1)C3=CC=CC=C3)C)C)NC4=CC(=C(C=C4)Br)C

DOS

IR

Vibrations