Geometry & MOs

Info

ID:	418382
PubChem CID:	135104449
Reduced:	ClN2O4C19H25 (1)
Stoich.:	AB2C4D19E25 (1)
Weight, g/mol:	296.176775
ΔH_f, kcal/mol:	-169.77
Dipole, Da:	5.69
IP(EA), eV:	-9.61(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-chloro-2-methylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCC(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)C(=O)O

DOS

IR

Vibrations