Geometry & MOs

Info

ID:	65600
PubChem CID:	46386664
Reduced:	O3N4H24C25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	420.135304
ΔH_f, kcal/mol:	-29.64
Dipole, Da:	5.37
IP(EA), eV:	-8.7(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3-chloroanilino)-5,6-dimethyl-7-phenylpyrrolo[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)C(=O)C

DOS

IR

Vibrations