CID 3043392

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-butoxy-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-(phenylmethyl)-, monohydrobromide

Structural Information

Molecular Formula
C25H41N5OS
SMILES
CCCCOC1=NC(=NC(=C1SC)NCCN(C(C)C)C(C)C)N(C)CC2=CC=CC=C2
InChI
InChI=1S/C25H41N5OS/c1-8-9-17-31-24-22(32-7)23(26-15-16-30(19(2)3)20(4)5)27-25(28-24)29(6)18-21-13-11-10-12-14-21/h10-14,19-20H,8-9,15-18H2,1-7H3,(H,26,27,28)
InChIKey
FIQFYDZXFRXSGS-UHFFFAOYSA-N
Compound name
2-N-benzyl-6-butoxy-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

459.3032 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.31048 215.5
[M+Na]+ 482.29242 224.3
[M+NH4]+ 477.33702 220.8
[M+K]+ 498.26636 215.8
[M-H]- 458.29592 220.1
[M+Na-2H]- 480.27787 220.9
[M]+ 459.30265 218.3
[M]- 459.30375 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe