CID 3043367

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

Structural Information

Molecular Formula
C21H32ClN5S
SMILES
CC1=CC=C(C=C1)N(C)C2=NC(=C(C(=N2)Cl)SC)NCCN(C(C)C)C(C)C
InChI
InChI=1S/C21H32ClN5S/c1-14(2)27(15(3)4)13-12-23-20-18(28-7)19(22)24-21(25-20)26(6)17-10-8-16(5)9-11-17/h8-11,14-15H,12-13H2,1-7H3,(H,23,24,25)
InChIKey
ZSUFANIRSDWLOS-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-2-N-(4-methylphenyl)-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2067 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.21398 202.7
[M+Na]+ 444.19592 207.7
[M-H]- 420.19942 209.0
[M+NH4]+ 439.24052 212.5
[M+K]+ 460.16986 202.9
[M+H-H2O]+ 404.20396 192.8
[M+HCOO]- 466.20490 214.1
[M+CH3COO]- 480.22055 242.8
[M+Na-2H]- 442.18137 199.7
[M]+ 421.20615 210.4
[M]- 421.20725 210.4
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.