CID 135434910

Chembl157481

Structural Information

Molecular Formula
C22H21N5O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCN(CC3)C4=CC=CC=C4)C#N
InChI
InChI=1S/C22H21N5O2/c1-29-18-9-7-16(8-10-18)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKey
RODNYJWHFJDSLM-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

387.16953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 193.6
[M+Na]+ 410.15875 201.6
[M-H]- 386.16225 195.6
[M+NH4]+ 405.20335 196.4
[M+K]+ 426.13269 191.8
[M+H-H2O]+ 370.16679 173.4
[M+HCOO]- 432.16773 203.0
[M+CH3COO]- 446.18338 198.7
[M+Na-2H]- 408.14420 194.2
[M]+ 387.16898 183.9
[M]- 387.17008 183.9
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

No patent data available for this compound.