Geometry & MOs

Info

ID:	343529
PubChem CID:	127266702
Reduced:	ClN5C16H16 (1)
Stoich.:	AB5C16D16 (1)
Weight, g/mol:	345.18009
ΔH_f, kcal/mol:	89.45
Dipole, Da:	1.71
IP(EA), eV:	-8.81(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-2-[[2-(1-methylpyrazol-4-yl)oxan-4-yl]amino]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1CN(CCN1C2=NC=NC=C2C#N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations