CID 135524741

Chembl4563300

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CC1=C(N=C(NC1=O)NC(C)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-8(2)19-16-20-14(10(4)15(22)21-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKey
UTZAZWXOSMWPRE-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.14963 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.156906 171.3
[M+Na]+ 330.138848 180.2
[M-H]- 306.142354 172.2
[M+NH4]+ 325.183453 183.1
[M+K]+ 346.112788 174.5
[M+H-H2O]+ 290.146890 160.9
[M+HCOO]- 352.147831 188.0
[M+CH3COO]- 366.163481 210.2
[M+Na-2H]- 328.124296 171.0
[M]+ 307.14908142 168.9
[M]- 307.15017858 168.9
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.