CID 135434883

Chembl160635

Structural Information

Molecular Formula
C21H29N5O
SMILES
CCN(CC)CCCC(C)NC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)C
InChI
InChI=1S/C21H29N5O/c1-5-26(6-2)13-7-8-16(4)23-21-24-19(18(14-22)20(27)25-21)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13H2,1-4H3,(H2,23,24,25,27)
InChIKey
KWWNLNRYSXGIME-UHFFFAOYSA-N
Compound name
2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.24448 192.2
[M+Na]+ 390.22642 198.6
[M-H]- 366.22992 194.0
[M+NH4]+ 385.27102 199.9
[M+K]+ 406.20036 193.4
[M+H-H2O]+ 350.23446 175.1
[M+HCOO]- 412.23540 208.0
[M+CH3COO]- 426.25105 234.6
[M+Na-2H]- 388.21187 191.7
[M]+ 367.23665 188.3
[M]- 367.23775 188.3
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.