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]+ 384.239396 194.1
[M+Na]+ 406.221338 200.3
[M-H]- 382.224844 195.8
[M+NH4]+ 401.265943 201.1
[M+K]+ 422.195278 195.7
[M+H-H2O]+ 366.229380 176.8
[M+HCOO]- 428.230321 210.0
[M+CH3COO]- 442.245971 236.5
[M+Na-2H]- 404.206786 193.7
[M]+ 383.23157142 191.4
[M]- 383.23266858 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.