CID 135434880

Chembl352451

Structural Information

Molecular Formula
C22H21N5O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCN(CC3)C4=CC=CC=C4)C#N
InChI
InChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKey
REIHWSWOMHTLEJ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-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

371.17462 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18190 191.7
[M+Na]+ 394.16384 200.0
[M-H]- 370.16734 193.7
[M+NH4]+ 389.20844 195.2
[M+K]+ 410.13778 189.4
[M+H-H2O]+ 354.17188 171.7
[M+HCOO]- 416.17282 200.9
[M+CH3COO]- 430.18847 196.9
[M+Na-2H]- 392.14929 192.1
[M]+ 371.17407 180.8
[M]- 371.17517 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.