Geometry & MOs

Info

ID:	378268
PubChem CID:	134224344
Reduced:	ClO3N7C23H24 (1)
Stoich.:	AB3C7D23E24 (1)
Weight, g/mol:	452.136366
ΔH_f, kcal/mol:	-11.96
Dipole, Da:	4.52
IP(EA), eV:	-8.29(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-N-methylbenzamide

Drug info:

PubChemData

Smile

CN(C)C(=O)C(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CN=C(C=C3)N4CCOCC4

DOS

IR

Vibrations