CID 3043362

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

Structural Information

Molecular Formula
C21H32ClN5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)Cl)SC)C(C)C
InChI
InChI=1S/C21H32ClN5S/c1-15(2)27(16(3)4)13-12-23-20-18(28-6)19(22)24-21(25-20)26(5)14-17-10-8-7-9-11-17/h7-11,15-16H,12-14H2,1-6H3,(H,23,24,25)
InChIKey
DFVXCVYZLQRQPG-UHFFFAOYSA-N
Compound name
2-N-benzyl-6-chloro-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

0
Patents

421.2067 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.21398 202.3
[M+Na]+ 444.19592 206.4
[M-H]- 420.19942 208.2
[M+NH4]+ 439.24052 211.7
[M+K]+ 460.16986 201.6
[M+H-H2O]+ 404.20396 192.1
[M+HCOO]- 466.20490 213.8
[M+CH3COO]- 480.22055 241.6
[M+Na-2H]- 442.18137 200.0
[M]+ 421.20615 209.5
[M]- 421.20725 209.5
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