Geometry & MOs

Info

ID:	31851
PubChem CID:	3721091
Reduced:	O2S2N3C22H25 (1)
Stoich.:	A2B2C3D22E25 (1)
Weight, g/mol:	417.201219
ΔH_f, kcal/mol:	-31.46
Dipole, Da:	9.43
IP(EA), eV:	-8.17(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(2,3-dimethoxyphenyl)ethyl]-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-amine

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C(=CC2=C(C3=CC=CC=C3N(C2=O)C)N4CCCC4)SC1=S

DOS

IR

Vibrations