CID 135434920

Chembl156820

Structural Information

Molecular Formula
C20H25N5O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCCC3)C#N
InChI
InChI=1S/C20H25N5O/c1-25(2)16-11-9-14(10-12-16)18-17(13-21)19(26)24-20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,22,23,24,26)
InChIKey
NTCSMNRPUAOYFQ-UHFFFAOYSA-N
Compound name
2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.2059 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.21318 187.9
[M+Na]+ 374.19512 193.0
[M-H]- 350.19862 192.9
[M+NH4]+ 369.23972 195.2
[M+K]+ 390.16906 191.6
[M+H-H2O]+ 334.20316 170.7
[M+HCOO]- 396.20410 201.8
[M+CH3COO]- 410.21975 194.1
[M+Na-2H]- 372.18057 188.0
[M]+ 351.20535 176.1
[M]- 351.20645 176.1
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.