CID 3043386

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

Structural Information

Molecular Formula
C22H35N5OS
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)OC)SC)C(C)C
InChI
InChI=1S/C22H35N5OS/c1-16(2)27(17(3)4)14-13-23-20-19(29-7)21(28-6)25-22(24-20)26(5)15-18-11-9-8-10-12-18/h8-12,16-17H,13-15H2,1-7H3,(H,23,24,25)
InChIKey
SYYMYUGGPZNMRG-UHFFFAOYSA-N
Compound name
2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.25623 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.26351 204.4
[M+Na]+ 440.24545 207.2
[M-H]- 416.24895 210.2
[M+NH4]+ 435.29005 212.9
[M+K]+ 456.21939 204.3
[M+H-H2O]+ 400.25349 193.1
[M+HCOO]- 462.25443 220.2
[M+CH3COO]- 476.27008 243.2
[M+Na-2H]- 438.23090 202.2
[M]+ 417.25568 211.1
[M]- 417.25678 211.1
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

No patent data available for this compound.