CID 135434826

2-(cyclohexylamino)-4-[1-(2,6-difluorophenyl)ethyl]-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H21F2N3O
SMILES
CC(C1=CC(=O)NC(=N1)NC2CCCCC2)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H21F2N3O/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(24)23-18(22-15)21-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H2,21,22,23,24)
InChIKey
NAVPAJBBDHDKHQ-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.16528 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.17256 178.6
[M+Na]+ 356.15450 184.1
[M-H]- 332.15800 181.0
[M+NH4]+ 351.19910 188.1
[M+K]+ 372.12844 177.2
[M+H-H2O]+ 316.16254 166.3
[M+HCOO]- 378.16348 192.5
[M+CH3COO]- 392.17913 211.0
[M+Na-2H]- 354.13995 178.6
[M]+ 333.16473 170.1
[M]- 333.16583 170.1
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.