CID 135434904

Chembl160323

Structural Information

Molecular Formula
C18H20N4O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCC3)C#N
InChI
InChI=1S/C18H20N4O2/c1-24-14-9-7-12(8-10-14)16-15(11-19)17(23)22-18(21-16)20-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,20,21,22,23)
InChIKey
IQJSVLNFZCYRKK-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.15863 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 177.5
[M+Na]+ 347.14785 185.0
[M-H]- 323.15135 180.4
[M+NH4]+ 342.19245 185.8
[M+K]+ 363.12179 177.7
[M+H-H2O]+ 307.15589 160.5
[M+HCOO]- 369.15683 191.2
[M+CH3COO]- 383.17248 184.6
[M+Na-2H]- 345.13330 179.3
[M]+ 324.15808 167.9
[M]- 324.15918 167.9
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