CID 135524740

Chembl239281

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CCCNC1=NC(=C(C(=O)N1)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-4-8-19-16-20-14(10(3)15(22)21-16)9(2)13-11(17)6-5-7-12(13)18/h5-7,9H,4,8H2,1-3H3,(H2,19,20,21,22)
InChIKey
LNUDMAONMFIZPS-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(propylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

307.14963 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.156906 171.6
[M+Na]+ 330.138848 180.8
[M-H]- 306.142354 172.4
[M+NH4]+ 325.183453 183.4
[M+K]+ 346.112788 174.5
[M+H-H2O]+ 290.146890 160.9
[M+HCOO]- 352.147831 189.3
[M+CH3COO]- 366.163481 209.3
[M+Na-2H]- 328.124296 172.5
[M]+ 307.14908142 169.7
[M]- 307.15017858 169.7
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.