CID 505244

N-[3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-5-(dimethylcarbamoyl)phenyl]pyrimidine-2-carboxamide

Structural Information

Molecular Formula
C28H23Cl2N7O4
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)NC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H23Cl2N7O4/c1-36(2)28(41)18-12-19(35-27(40)26-33-9-4-10-34-26)14-20(13-18)37(16-17-5-6-21(29)22(30)11-17)24(39)15-23(38)25-31-7-3-8-32-25/h3-14H,15-16H2,1-2H3,(H,35,40)
InChIKey
CDVTUEXPAFITIU-UHFFFAOYSA-N
Compound name
N-[3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(dimethylcarbamoyl)phenyl]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.11884 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.12612 227.8
[M+Na]+ 614.10806 231.7
[M-H]- 590.11156 237.0
[M+NH4]+ 609.15266 225.8
[M+K]+ 630.08200 227.2
[M+H-H2O]+ 574.11610 213.9
[M+HCOO]- 636.11704 236.6
[M+CH3COO]- 650.13269 264.9
[M+Na-2H]- 612.09351 228.4
[M]+ 591.11829 234.9
[M]- 591.11939 234.9
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.