CID 135434922

Chembl159106

Structural Information

Molecular Formula
C16H19N5O
SMILES
CCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C16H19N5O/c1-4-9-18-16-19-14(13(10-17)15(22)20-16)11-5-7-12(8-6-11)21(2)3/h5-8H,4,9H2,1-3H3,(H2,18,19,20,22)
InChIKey
AGLQDEJOXGENOL-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.15897 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16625 172.4
[M+Na]+ 320.14819 181.1
[M-H]- 296.15169 174.9
[M+NH4]+ 315.19279 182.7
[M+K]+ 336.12213 176.3
[M+H-H2O]+ 280.15623 156.0
[M+HCOO]- 342.15717 190.5
[M+CH3COO]- 356.17282 220.5
[M+Na-2H]- 318.13364 175.1
[M]+ 297.15842 167.4
[M]- 297.15952 167.4
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.