CID 135434886

Chembl157873

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCN3CCOCC3)C#N
InChI
InChI=1S/C18H21N5O2/c1-13-2-4-14(5-3-13)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-25-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24)
InChIKey
JBHMUKRHUKCTAE-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.16953 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 179.8
[M+Na]+ 362.15875 187.1
[M-H]- 338.16225 181.5
[M+NH4]+ 357.20335 184.9
[M+K]+ 378.13269 180.8
[M+H-H2O]+ 322.16679 161.5
[M+HCOO]- 384.16773 191.2
[M+CH3COO]- 398.18338 186.2
[M+Na-2H]- 360.14420 182.1
[M]+ 339.16898 171.0
[M]- 339.17008 171.0
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.