Geometry & MOs

Info

ID:	442796
PubChem CID:	135256274
Reduced:	ON9C27H27 (1)
Stoich.:	AB9C27D27 (1)
Weight, g/mol:	292.096026
ΔH_f, kcal/mol:	137.89
Dipole, Da:	9.13
IP(EA), eV:	-8.7(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[4-(3-cyanophenyl)-6-ethynylpyrimidin-2-yl]amino]acetate

Drug info:

PubChemData

Smile

C1CCN(C1)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)NC6CCOC6

DOS

IR

Vibrations