Geometry & MOs

Info

ID:	148808
PubChem CID:	53788477
Reduced:	S2N5O5C21H29 (1)
Stoich.:	A2B5C5D21E29 (1)
Weight, g/mol:	239.117095
ΔH_f, kcal/mol:	-136.36
Dipole, Da:	7.28
IP(EA), eV:	-9.12(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-amino-6-methylpyrimidin-4-yl)-methylamino]benzonitrile

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(=NOC3CCCCCCC3)C4=CSC(=N4)N)C(=O)O)C

DOS

IR

Vibrations