CID 5289110

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)

Structural Information

Molecular Formula
C22H20F2N4O2
SMILES
CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
PYFRREJCFXFNRR-UHFFFAOYSA-N
Compound name
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

42
Patents

410.15543 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16271 199.3
[M+Na]+ 433.14465 206.4
[M-H]- 409.14815 204.1
[M+NH4]+ 428.18925 206.2
[M+K]+ 449.11859 199.7
[M+H-H2O]+ 393.15269 185.9
[M+HCOO]- 455.15363 218.0
[M+CH3COO]- 469.16928 231.5
[M+Na-2H]- 431.13010 199.5
[M]+ 410.15488 198.0
[M]- 410.15598 198.0
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

patents stripe