CID 505461

(6-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol

Structural Information

Molecular Formula
C21H16BrN5O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)CO)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
InChIKey
LSIZSSASMKSUIU-UHFFFAOYSA-N
Compound name
4-[5-bromo-2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

449.04874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05602 191.0
[M+Na]+ 472.03796 202.4
[M-H]- 448.04146 192.9
[M+NH4]+ 467.08256 196.3
[M+K]+ 488.01190 190.0
[M+H-H2O]+ 432.04600 176.7
[M+HCOO]- 494.04694 202.2
[M+CH3COO]- 508.06259 196.0
[M+Na-2H]- 470.02341 190.5
[M]+ 449.04819 195.3
[M]- 449.04929 195.3
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