Geometry & MOs

Info

ID:	439381
PubChem CID:	135229154
Reduced:	N3O6C29H43 (1)
Stoich.:	A3B6C29D43 (1)
Weight, g/mol:	313.226646
ΔH_f, kcal/mol:	-278.66
Dipole, Da:	10.03
IP(EA), eV:	-8.23(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-heptan-4-yl-5-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=C(C(=O)C=CN1CCCCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OCC2=CC=CC=C2

DOS

IR

Vibrations