Geometry & MOs

Info

ID:	180909
PubChem CID:	76702661
Reduced:	NF2O6C42H63 (1)
Stoich.:	AB2C6D42E63 (1)
Weight, g/mol:	350.150954
ΔH_f, kcal/mol:	-470.45
Dipole, Da:	9.0
IP(EA), eV:	-9.96(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-(5-chloro-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propan-1-ol

Drug info:

PubChemData

Smile

CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)C(=O)NC6CCC(CC6)(F)F)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C

DOS

IR

Vibrations