CID 135434913

Chembl158878

Structural Information

Molecular Formula
C21H29N5O2
SMILES
CCN(CC)CCCC(C)NC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C21H29N5O2/c1-5-26(6-2)13-7-8-15(3)23-21-24-19(18(14-22)20(27)25-21)16-9-11-17(28-4)12-10-16/h9-12,15H,5-8,13H2,1-4H3,(H2,23,24,25,27)
InChIKey
WTEBMFGFXQFQKO-UHFFFAOYSA-N
Compound name
2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.23212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 194.1
[M+Na]+ 406.22134 200.3
[M-H]- 382.22484 195.8
[M+NH4]+ 401.26594 201.1
[M+K]+ 422.19528 195.7
[M+H-H2O]+ 366.22938 176.8
[M+HCOO]- 428.23032 210.0
[M+CH3COO]- 442.24597 236.5
[M+Na-2H]- 404.20679 193.7
[M]+ 383.23157 191.4
[M]- 383.23267 191.4
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.