Geometry & MOs

Info

ID:	147074
PubChem CID:	53786689
Reduced:	FN2O3C37H47 (1)
Stoich.:	AB2C3D37E47 (1)
Weight, g/mol:	400.185903
ΔH_f, kcal/mol:	-111.06
Dipole, Da:	2.89
IP(EA), eV:	-8.5(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[5-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]pyrimidin-2-yl]piperazine-2-carboxylate

Drug info:

PubChemData

Smile

CCCC(C)(C1=CC=C(C=C1)F)C2=CC3=C(C4=C(CCN(C4)CC#C)C(O3)(C)C)C(=C2)OC(=O)CCCN5CCCCC5

DOS

IR

Vibrations