CID 3044412

2-pyrimidinamine, 4,6-bis((1-methyl-4-piperidinyl)oxy)-n-methyl-5-(methylthio)-n-phenyl-, hydrobromide, hydrate (1:2:1)

Structural Information

Molecular Formula
C24H35N5O2S
SMILES
CN1CCC(CC1)OC2=C(C(=NC(=N2)N(C)C3=CC=CC=C3)OC4CCN(CC4)C)SC
InChI
InChI=1S/C24H35N5O2S/c1-27-14-10-19(11-15-27)30-22-21(32-4)23(31-20-12-16-28(2)17-13-20)26-24(25-22)29(3)18-8-6-5-7-9-18/h5-9,19-20H,10-17H2,1-4H3
InChIKey
DJIOVMZJHVNZMK-UHFFFAOYSA-N
Compound name
N-methyl-4,6-bis[(1-methylpiperidin-4-yl)oxy]-5-methylsulfanyl-N-phenylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.25116 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.25844 211.8
[M+Na]+ 480.24038 214.2
[M-H]- 456.24388 218.3
[M+NH4]+ 475.28498 214.9
[M+K]+ 496.21432 208.6
[M+H-H2O]+ 440.24842 198.2
[M+HCOO]- 502.24936 218.4
[M+CH3COO]- 516.26501 216.8
[M+Na-2H]- 478.22583 208.2
[M]+ 457.25061 209.8
[M]- 457.25171 209.8
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.