Geometry & MOs

Info

ID:	439386
PubChem CID:	135229159
Reduced:	N15O15C42H53 (1)
Stoich.:	A15B15C42D53 (1)
Weight, g/mol:	266.210661
ΔH_f, kcal/mol:	-534.1
Dipole, Da:	9.75
IP(EA), eV:	-8.88(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-hexan-3-yl-5-(3-methoxypropyl)pyrimidine-2,4-diamine

Drug info:

Smile

C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC#C)C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

DOS

IR

Vibrations