CID 135414826

Chembl158648

Structural Information

Molecular Formula
C17H19N5O2
SMILES
CN1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H19N5O2/c1-21-7-9-22(10-8-21)17-19-15(14(11-18)16(23)20-17)12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3,(H,19,20,23)
InChIKey
ZIIMGDVZESGFKC-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

325.15387 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16115 175.2
[M+Na]+ 348.14309 184.0
[M-H]- 324.14659 175.6
[M+NH4]+ 343.18769 181.2
[M+K]+ 364.11703 176.9
[M+H-H2O]+ 308.15113 156.9
[M+HCOO]- 370.15207 185.5
[M+CH3COO]- 384.16772 181.9
[M+Na-2H]- 346.12854 176.4
[M]+ 325.15332 166.8
[M]- 325.15442 166.8
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.