Geometry & MOs

Info

ID:	244960
PubChem CID:	99431682
Reduced:	O2N4C23H26 (1)
Stoich.:	A2B4C23D26 (1)
Weight, g/mol:	410.243024
ΔH_f, kcal/mol:	-37.87
Dipole, Da:	4.83
IP(EA), eV:	-8.64(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylphenyl)-3-[[(3S)-1-[4-(pyrimidin-2-ylamino)butanoyl]piperidin-3-yl]methyl]urea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)NC[C@@H]2CCCN(C2)C(=O)C3=CC4=C(C=C3)C=CN4

DOS

IR

Vibrations