CID 135434923

Chembl157040

Structural Information

Molecular Formula
C20H19N5O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCC3=CC=CC=C3)C#N
InChI
InChI=1S/C20H19N5O/c1-25(2)16-10-8-15(9-11-16)18-17(12-21)19(26)24-20(23-18)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H2,22,23,24,26)
InChIKey
ZQGPDPNVICKIFV-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.15897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16625 187.7
[M+Na]+ 368.14819 196.2
[M-H]- 344.15169 192.0
[M+NH4]+ 363.19279 195.4
[M+K]+ 384.12213 188.8
[M+H-H2O]+ 328.15623 169.8
[M+HCOO]- 390.15717 205.4
[M+CH3COO]- 404.17282 195.1
[M+Na-2H]- 366.13364 190.5
[M]+ 345.15842 181.3
[M]- 345.15952 181.3
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.