Geometry & MOs

Info

ID:	43864
PubChem CID:	10321900
Reduced:	SN2O10C18H22 (1)
Stoich.:	AB2C10D18E22 (1)
Weight, g/mol:	458.167808
ΔH_f, kcal/mol:	-424.77
Dipole, Da:	4.2
IP(EA), eV:	-9.02(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N2C=CC(=S)NC2=O)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations