CID 135434916

Chembl160168

Structural Information

Molecular Formula
C18H21N5O3
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCN3CCOCC3)C#N
InChI
InChI=1S/C18H21N5O3/c1-25-14-4-2-13(3-5-14)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-26-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24)
InChIKey
TYBKGTIGVZKKIG-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

355.16443 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 181.4
[M+Na]+ 378.15365 188.4
[M-H]- 354.15715 183.1
[M+NH4]+ 373.19825 185.8
[M+K]+ 394.12759 182.8
[M+H-H2O]+ 338.16169 162.9
[M+HCOO]- 400.16263 193.0
[M+CH3COO]- 414.17828 187.6
[M+Na-2H]- 376.13910 183.8
[M]+ 355.16388 173.8
[M]- 355.16498 173.8
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