CID 25058133

5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CCC2=C(C=CC(=C2)OC)OC
InChI
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKey
NNFDQABYXZBKRK-UHFFFAOYSA-N
Compound name
5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

312.15863 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.165906 176.2
[M+Na]+ 335.147848 185.9
[M-H]- 311.151354 177.0
[M+NH4]+ 330.192453 185.8
[M+K]+ 351.121788 180.4
[M+H-H2O]+ 295.155890 160.5
[M+HCOO]- 357.156831 191.8
[M+CH3COO]- 371.172481 217.2
[M+Na-2H]- 333.133296 176.4
[M]+ 312.15808142 171.6
[M]- 312.15917858 171.6
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