CID 135434925

Chembl158453

Structural Information

Molecular Formula
C18H22N6O
SMILES
CN1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C18H22N6O/c1-22(2)14-6-4-13(5-7-14)16-15(12-19)17(25)21-18(20-16)24-10-8-23(3)9-11-24/h4-7H,8-11H2,1-3H3,(H,20,21,25)
InChIKey
NKOKXCBQKDILHI-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-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

338.18552 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19280 180.4
[M+Na]+ 361.17474 188.2
[M-H]- 337.17824 181.8
[M+NH4]+ 356.21934 186.2
[M+K]+ 377.14868 181.6
[M+H-H2O]+ 321.18278 161.7
[M+HCOO]- 383.18372 191.5
[M+CH3COO]- 397.19937 186.8
[M+Na-2H]- 359.16019 181.0
[M]+ 338.18497 171.6
[M]- 338.18607 171.6
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.