CID 135434931

Chembl161310

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCCN3CCOCC3)C#N
InChI
InChI=1S/C20H26N6O2/c1-25(2)16-6-4-15(5-7-16)18-17(14-21)19(27)24-20(23-18)22-8-3-9-26-10-12-28-13-11-26/h4-7H,3,8-13H2,1-2H3,(H2,22,23,24,27)
InChIKey
DRXFYILJGIQDII-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.21173 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 191.1
[M+Na]+ 405.20095 196.7
[M-H]- 381.20445 193.6
[M+NH4]+ 400.24555 194.8
[M+K]+ 421.17489 191.4
[M+H-H2O]+ 365.20899 172.0
[M+HCOO]- 427.20993 203.2
[M+CH3COO]- 441.22558 233.1
[M+Na-2H]- 403.18640 192.4
[M]+ 382.21118 183.3
[M]- 382.21228 183.3
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.