CID 135434921

Chembl159152

Structural Information

Molecular Formula
C21H29N5O
SMILES
CCCCCCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C21H29N5O/c1-4-5-6-7-8-9-14-23-21-24-19(18(15-22)20(27)25-21)16-10-12-17(13-11-16)26(2)3/h10-13H,4-9,14H2,1-3H3,(H2,23,24,25,27)
InChIKey
XHXASQPVQSNARA-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.2372 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.24448 190.9
[M+Na]+ 390.22642 197.6
[M-H]- 366.22992 192.6
[M+NH4]+ 385.27102 198.7
[M+K]+ 406.20036 191.8
[M+H-H2O]+ 350.23446 173.7
[M+HCOO]- 412.23540 207.6
[M+CH3COO]- 426.25105 233.8
[M+Na-2H]- 388.21187 191.5
[M]+ 367.23665 187.5
[M]- 367.23775 187.5
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.