CID 135434879

Chembl350249

Structural Information

Molecular Formula
C17H19N5O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCN(CC3)C)C#N
InChI
InChI=1S/C17H19N5O/c1-12-3-5-13(6-4-12)15-14(11-18)16(23)20-17(19-15)22-9-7-21(2)8-10-22/h3-6H,7-10H2,1-2H3,(H,19,20,23)
InChIKey
HWUFDPUPUWCPRJ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.15897 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.166246 173.2
[M+Na]+ 332.148188 182.3
[M-H]- 308.151694 173.6
[M+NH4]+ 327.192793 180.0
[M+K]+ 348.122128 174.5
[M+H-H2O]+ 292.156230 155.1
[M+HCOO]- 354.157171 183.4
[M+CH3COO]- 368.172821 180.1
[M+Na-2H]- 330.133636 174.3
[M]+ 309.15842142 163.7
[M]- 309.15951858 163.7
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.