CID 57149550

6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CCC2=CC(=CC(=C2)OC)C3=CC=NC=C3
InChI
InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKey
COHGVYNMDPBQFR-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

359.17462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 192.4
[M+Na]+ 382.16384 206.7
[M+NH4]+ 377.20844 195.0
[M+K]+ 398.13778 195.5
[M-H]- 358.16734 189.7
[M+Na-2H]- 380.14929 197.6
[M]+ 359.17407 192.9
[M]- 359.17517 192.9
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