Geometry & MOs

Info

ID:	135338
PubChem CID:	51852838
Reduced:	ClNS2O7H14C16 (1)
Stoich.:	ABC2D7E14F16 (1)
Weight, g/mol:	337.176582
ΔH_f, kcal/mol:	-236.88
Dipole, Da:	6.45
IP(EA), eV:	-9.33(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-3,3-dimethylbutan-2-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)[C@@H](CCC(=O)O)C(=O)O)Cl)O

DOS

IR

Vibrations