CID 5272452

N-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-benzyl-pyrimidine-4-carboxamide

Structural Information

Molecular Formula
C23H20N6O2S
SMILES
C1=CC=C(C=C1)CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=NC=NC=C4
InChI
InChI=1S/C23H20N6O2S/c24-23-28-20(14-32-23)17-6-8-18(9-7-17)27-21(30)13-29(12-16-4-2-1-3-5-16)22(31)19-10-11-25-15-26-19/h1-11,14-15H,12-13H2,(H2,24,28)(H,27,30)
InChIKey
SLLVLDCNMCIIMR-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.13684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14412 200.9
[M+Na]+ 467.12606 205.6
[M-H]- 443.12956 210.9
[M+NH4]+ 462.17066 206.6
[M+K]+ 483.10000 199.5
[M+H-H2O]+ 427.13410 189.2
[M+HCOO]- 489.13504 218.6
[M+CH3COO]- 503.15069 208.6
[M+Na-2H]- 465.11151 202.4
[M]+ 444.13629 201.7
[M]- 444.13739 201.7
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.