Geometry & MOs

Info

ID:	65603
PubChem CID:	46386667
Reduced:	ClO2N4H23C24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	414.205576
ΔH_f, kcal/mol:	-7.54
Dipole, Da:	6.6
IP(EA), eV:	-8.36(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3,4-dimethylanilino)-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)Cl

DOS

IR

Vibrations