CID 135524731

2-(cyclohexylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H21F2N3O
SMILES
CC1=C(N=C(NC1=O)NC2CCCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H21F2N3O/c1-11-16(10-13-14(19)8-5-9-15(13)20)22-18(23-17(11)24)21-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H2,21,22,23,24)
InChIKey
PSQIVVLQJMHXBH-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-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 179.4
[M+Na]+ 356.15450 186.2
[M-H]- 332.15800 182.1
[M+NH4]+ 351.19910 189.3
[M+K]+ 372.12844 178.8
[M+H-H2O]+ 316.16254 167.2
[M+HCOO]- 378.16348 194.4
[M+CH3COO]- 392.17913 211.4
[M+Na-2H]- 354.13995 179.8
[M]+ 333.16473 172.0
[M]- 333.16583 172.0
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.