Geometry & MOs

Info

ID:	432546
PubChem CID:	135172679
Reduced:	O4N7C24H31 (1)
Stoich.:	A4B7C24D31 (1)
Weight, g/mol:	431.279744
ΔH_f, kcal/mol:	-85.1
Dipole, Da:	7.34
IP(EA), eV:	-9.34(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethyl]-4-(2-methylidenepyrrolidin-1-yl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

C[C@@H](C1=CN=C(N=C1)OC2CCN(CC2)C(=O)C=C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C

DOS

IR

Vibrations