CID 3044443

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

Structural Information

Molecular Formula
C25H37N5O2S
SMILES
CC1=CC=C(C=C1)N(C)C2=NC(=C(C(=N2)OC3CCN(CC3)C)SC)OC4CCN(CC4)C
InChI
InChI=1S/C25H37N5O2S/c1-18-6-8-19(9-7-18)30(4)25-26-23(31-20-10-14-28(2)15-11-20)22(33-5)24(27-25)32-21-12-16-29(3)17-13-21/h6-9,20-21H,10-17H2,1-5H3
InChIKey
ROLKVBCZCAZJKY-UHFFFAOYSA-N
Compound name
N-methyl-N-(4-methylphenyl)-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

471.26678 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.27406 217.0
[M+Na]+ 494.25600 219.8
[M-H]- 470.25950 223.6
[M+NH4]+ 489.30060 219.7
[M+K]+ 510.22994 214.0
[M+H-H2O]+ 454.26404 203.3
[M+HCOO]- 516.26498 223.1
[M+CH3COO]- 530.28063 221.8
[M+Na-2H]- 492.24145 212.1
[M]+ 471.26623 215.7
[M]- 471.26733 215.7
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.