CID 3044471

2-pyrimidinamine, 4,6-bis(1-methyl-4-piperidinyl)oxy)-n-(3,4-dimethoxyphenyl)-n-methyl-5-(methylthio)-

Structural Information

Molecular Formula
C26H39N5O4S
SMILES
CN1CCC(CC1)OC2=C(C(=NC(=N2)N(C)C3=CC(=C(C=C3)OC)OC)OC4CCN(CC4)C)SC
InChI
InChI=1S/C26H39N5O4S/c1-29-13-9-19(10-14-29)34-24-23(36-6)25(35-20-11-15-30(2)16-12-20)28-26(27-24)31(3)18-7-8-21(32-4)22(17-18)33-5/h7-8,17,19-20H,9-16H2,1-6H3
InChIKey
HROIHJPJILKZAP-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-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

517.2723 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.27958 226.7
[M+Na]+ 540.26152 229.1
[M-H]- 516.26502 233.5
[M+NH4]+ 535.30612 227.5
[M+K]+ 556.23546 224.8
[M+H-H2O]+ 500.26956 212.9
[M+HCOO]- 562.27050 232.8
[M+CH3COO]- 576.28615 250.3
[M+Na-2H]- 538.24697 221.3
[M]+ 517.27175 228.8
[M]- 517.27285 228.8
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.