CID 135434929

Chembl161339

Structural Information

Molecular Formula
C22H32N6O
SMILES
CCN(CC)CCCC(C)NC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C22H32N6O/c1-6-28(7-2)14-8-9-16(3)24-22-25-20(19(15-23)21(29)26-22)17-10-12-18(13-11-17)27(4)5/h10-13,16H,6-9,14H2,1-5H3,(H2,24,25,26,29)
InChIKey
ZXSYIWJPJVZLBB-UHFFFAOYSA-N
Compound name
2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.26376 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27104 200.4
[M+Na]+ 419.25298 205.4
[M-H]- 395.25648 203.1
[M+NH4]+ 414.29758 207.0
[M+K]+ 435.22692 201.6
[M+H-H2O]+ 379.26102 182.6
[M+HCOO]- 441.26196 217.0
[M+CH3COO]- 455.27761 244.8
[M+Na-2H]- 417.23843 199.1
[M]+ 396.26321 197.1
[M]- 396.26431 197.1
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.