CID 44588031

Chembl456794

Structural Information

Molecular Formula
C25H26N4O4
SMILES
CC1=C(C(=NC(=N1)N)C2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C25H26N4O4/c1-15-22(16-3-6-19(31-2)7-4-16)23(28-25(26)27-15)17-9-11-29(12-10-17)24(30)18-5-8-20-21(13-18)33-14-32-20/h3-8,13,17H,9-12,14H2,1-2H3,(H2,26,27,28)
InChIKey
OULOEOOUQWYTEU-UHFFFAOYSA-N
Compound name
[4-[2-amino-5-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1954 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20268 211.1
[M+Na]+ 469.18462 216.7
[M-H]- 445.18812 221.3
[M+NH4]+ 464.22922 214.6
[M+K]+ 485.15856 213.1
[M+H-H2O]+ 429.19266 198.6
[M+HCOO]- 491.19360 223.0
[M+CH3COO]- 505.20925 218.1
[M+Na-2H]- 467.17007 208.6
[M]+ 446.19485 210.0
[M]- 446.19595 210.0
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

No patent data available for this compound.