CID 135434926

Chembl347614

Structural Information

Molecular Formula
C23H24N6O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCN(CC3)C4=CC=CC=C4)C#N
InChI
InChI=1S/C23H24N6O/c1-27(2)18-10-8-17(9-11-18)21-20(16-24)22(30)26-23(25-21)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11H,12-15H2,1-2H3,(H,25,26,30)
InChIKey
RPIDKCPIZGLOSG-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.20117 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20845 198.3
[M+Na]+ 423.19039 205.3
[M-H]- 399.19389 201.2
[M+NH4]+ 418.23499 200.9
[M+K]+ 439.16433 196.0
[M+H-H2O]+ 383.19843 177.8
[M+HCOO]- 445.19937 208.5
[M+CH3COO]- 459.21502 203.0
[M+Na-2H]- 421.17584 198.4
[M]+ 400.20062 188.2
[M]- 400.20172 188.2
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.