CID 57149549

6-ethyl-5-{3-[2-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=C(C=CC(=C2)C3=CC=NC=C3)OC
InChI
InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKey
CZCHMGRCEXJPTP-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-(2-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 191.7
[M+Na]+ 382.16384 201.1
[M-H]- 358.16734 192.9
[M+NH4]+ 377.20844 197.5
[M+K]+ 398.13778 192.4
[M+H-H2O]+ 342.17188 173.7
[M+HCOO]- 404.17282 205.3
[M+CH3COO]- 418.18847 198.1
[M+Na-2H]- 380.14929 192.0
[M]+ 359.17407 184.8
[M]- 359.17517 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.