CID 118753020

Chembl3526379

Structural Information

Molecular Formula
C20H19N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CCC2=CC(=CC(=C2)O)C3=CC=NC=C3
InChI
InChI=1S/C20H19N5O/c1-2-18-17(19(21)25-20(22)24-18)5-3-4-13-10-15(12-16(26)11-13)14-6-8-23-9-7-14/h6-12,26H,2,4H2,1H3,(H4,21,22,24,25)
InChIKey
INPGPHDXMLTJME-UHFFFAOYSA-N
Compound name
3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.15897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16625 189.1
[M+Na]+ 368.14819 198.5
[M-H]- 344.15169 189.4
[M+NH4]+ 363.19279 194.8
[M+K]+ 384.12213 189.3
[M+H-H2O]+ 328.15623 171.7
[M+HCOO]- 390.15717 201.7
[M+CH3COO]- 404.17282 195.2
[M+Na-2H]- 366.13364 189.4
[M]+ 345.15842 180.3
[M]- 345.15952 180.3
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

No patent data available for this compound.