CID 5289109

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

Structural Information

Molecular Formula
C22H22N4O2
SMILES
CC1=CC(=CC=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC=CC(=C3)C
InChI
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
GTBUZLPQANSGGE-UHFFFAOYSA-N
Compound name
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

374.1743 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 191.8
[M+Na]+ 397.16352 197.0
[M-H]- 373.16702 198.6
[M+NH4]+ 392.20812 199.8
[M+K]+ 413.13746 191.2
[M+H-H2O]+ 357.17156 180.1
[M+HCOO]- 419.17250 212.8
[M+CH3COO]- 433.18815 223.7
[M+Na-2H]- 395.14897 194.9
[M]+ 374.17375 191.7
[M]- 374.17485 191.7
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