CID 25011731

N'-(5-chloro-1,3-benzodioxol-4-yl)-n-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C21H20ClN5O3
SMILES
C1COCCN1C2=CC=CC(=C2)NC3=NC=CC(=N3)NC4=C(C=CC5=C4OCO5)Cl
InChI
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
InChIKey
PNEWIQAEGKQNCE-UHFFFAOYSA-N
Compound name
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

425.12546 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13274 200.3
[M+Na]+ 448.11468 206.2
[M-H]- 424.11818 210.7
[M+NH4]+ 443.15928 203.8
[M+K]+ 464.08862 202.6
[M+H-H2O]+ 408.12272 187.8
[M+HCOO]- 470.12366 210.1
[M+CH3COO]- 484.13931 207.9
[M+Na-2H]- 446.10013 203.4
[M]+ 425.12491 200.4
[M]- 425.12601 200.4
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