CID 3044418

2-pyrimidinamine, 4.6-bis(1-methyl-4-piperidinyl)oxy)-n-(4-chlorophenyl)-n-methyl-5-(methylthio)-, hydrobromide, hydrate (1:2:2)

Structural Information

Molecular Formula
C24H34ClN5O2S
SMILES
CN1CCC(CC1)OC2=C(C(=NC(=N2)N(C)C3=CC=C(C=C3)Cl)OC4CCN(CC4)C)SC
InChI
InChI=1S/C24H34ClN5O2S/c1-28-13-9-19(10-14-28)31-22-21(33-4)23(32-20-11-15-29(2)16-12-20)27-24(26-22)30(3)18-7-5-17(25)6-8-18/h5-8,19-20H,9-16H2,1-4H3
InChIKey
GUEVCOVSLQIVDU-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-N-methyl-4,6-bis[(1-methylpiperidin-4-yl)oxy]-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2122 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.21948 217.3
[M+Na]+ 514.20142 221.1
[M-H]- 490.20492 224.0
[M+NH4]+ 509.24602 220.2
[M+K]+ 530.17536 214.7
[M+H-H2O]+ 474.20946 204.1
[M+HCOO]- 536.21040 219.3
[M+CH3COO]- 550.22605 222.2
[M+Na-2H]- 512.18687 212.6
[M]+ 491.21165 217.9
[M]- 491.21275 217.9
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.