CID 24871491

[4-({5-(aminocarbonyl)-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

Structural Information

Molecular Formula
C20H19N5O3
SMILES
CC1=CC(=CC=C1)NC2=NC(=NC=C2C(=O)N)NC3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKey
PAIQRYUOBBCBSE-UHFFFAOYSA-N
Compound name
2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

377.1488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15608 188.8
[M+Na]+ 400.13802 194.1
[M-H]- 376.14152 194.6
[M+NH4]+ 395.18262 195.5
[M+K]+ 416.11196 188.8
[M+H-H2O]+ 360.14606 177.6
[M+HCOO]- 422.14700 209.6
[M+CH3COO]- 436.16265 225.5
[M+Na-2H]- 398.12347 191.7
[M]+ 377.14825 186.7
[M]- 377.14935 186.7
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