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]+ 310.16625 173.2
[M+Na]+ 332.14819 182.3
[M-H]- 308.15169 173.6
[M+NH4]+ 327.19279 180.0
[M+K]+ 348.12213 174.5
[M+H-H2O]+ 292.15623 155.1
[M+HCOO]- 354.15717 183.4
[M+CH3COO]- 368.17282 180.1
[M+Na-2H]- 330.13364 174.3
[M]+ 309.15842 163.7
[M]- 309.15952 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.