CID 135434836

Chembl239962

Structural Information

Molecular Formula
C17H21F2N3O
SMILES
CCCN(CCC)C1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C17H21F2N3O/c1-3-8-22(9-4-2)17-20-12(11-16(23)21-17)10-13-14(18)6-5-7-15(13)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21,23)
InChIKey
XBVVSXJBMPPQSS-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.16528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.17256 175.6
[M+Na]+ 344.15450 183.8
[M-H]- 320.15800 177.1
[M+NH4]+ 339.19910 187.2
[M+K]+ 360.12844 178.1
[M+H-H2O]+ 304.16254 164.1
[M+HCOO]- 366.16348 194.4
[M+CH3COO]- 380.17913 213.4
[M+Na-2H]- 342.13995 177.1
[M]+ 321.16473 175.5
[M]- 321.16583 175.5
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.