Geometry & MOs

Info

ID:	343550
PubChem CID:	127266723
Reduced:	O3N5C13H15 (1)
Stoich.:	A3B5C13D15 (1)
Weight, g/mol:	348.216141
ΔH_f, kcal/mol:	12.22
Dipole, Da:	6.71
IP(EA), eV:	-9.36(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-2-[[1-(oxan-4-yl)piperidin-4-yl]amino]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NC=C1)N2CCC(C2)C3=CC(=O)NN3)[N+](=O)[O-]

DOS

IR

Vibrations