CID 5289111

Pyrimidine-4,6-dicarboxylic acid bis-[(pyridin-3-ylmethyl)-amide]

Structural Information

Molecular Formula
C18H16N6O2
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3
InChI
InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKey
NHPBWKYFMTXWAA-UHFFFAOYSA-N
Compound name
4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

348.13348 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14076 180.3
[M+Na]+ 371.12270 185.3
[M-H]- 347.12620 184.3
[M+NH4]+ 366.16730 185.9
[M+K]+ 387.09664 179.5
[M+H-H2O]+ 331.13074 167.5
[M+HCOO]- 393.13168 199.8
[M+CH3COO]- 407.14733 188.4
[M+Na-2H]- 369.10815 187.8
[M]+ 348.13293 178.9
[M]- 348.13403 178.9
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

patents stripe