CID 24836813

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

Structural Information

Molecular Formula
C20H19ClN4O5
SMILES
COC1=CC(=CC(=C1OC)OC)NC2=NC=CC(=N2)NC3=C(C=CC4=C3OCO4)Cl
InChI
InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKey
HMKLUOPMOJOUDZ-UHFFFAOYSA-N
Compound name
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

430.1044 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11168 201.1
[M+Na]+ 453.09362 210.2
[M-H]- 429.09712 211.3
[M+NH4]+ 448.13822 208.5
[M+K]+ 469.06756 207.8
[M+H-H2O]+ 413.10166 190.7
[M+HCOO]- 475.10260 217.2
[M+CH3COO]- 489.11825 211.0
[M+Na-2H]- 451.07907 204.9
[M]+ 430.10385 210.3
[M]- 430.10495 210.3
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