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

2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.