CID 5271336

Chembl30938

Structural Information

Molecular Formula
C19H25N5O2
SMILES
COC1=CC(=CC(=C1)N2C3CCC2CC(C3)C4=CN=C(N=C4N)N)OC
InChI
InChI=1S/C19H25N5O2/c1-25-15-7-14(8-16(9-15)26-2)24-12-3-4-13(24)6-11(5-12)17-10-22-19(21)23-18(17)20/h7-13H,3-6H2,1-2H3,(H4,20,21,22,23)
InChIKey
JGPAZLDJBCRUKN-UHFFFAOYSA-N
Compound name
5-[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

355.20084 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20812 186.1
[M+Na]+ 378.19006 192.8
[M-H]- 354.19356 190.6
[M+NH4]+ 373.23466 197.3
[M+K]+ 394.16400 187.4
[M+H-H2O]+ 338.19810 175.6
[M+HCOO]- 400.19904 201.8
[M+CH3COO]- 414.21469 194.6
[M+Na-2H]- 376.17551 186.2
[M]+ 355.20029 183.7
[M]- 355.20139 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe