Geometry & MOs

Info

ID:	162502
PubChem CID:	57394877
Reduced:	BrOSN3H14C18 (1)
Stoich.:	ABCD3E14F18 (1)
Weight, g/mol:	393.05891
ΔH_f, kcal/mol:	77.9
Dipole, Da:	7.31
IP(EA), eV:	-9.23(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-4-N-(3-bromophenyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1C(N(N=C1C2=CC=CC=C2)C3=NC(=O)CS3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations