CID 463012

Chembl4067134

Structural Information

Molecular Formula
C15H16N4O4
SMILES
CC1=CC(=NC(=N1)N)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C15H16N4O4/c1-8-4-12(19-15(16)17-8)18-11-6-9(13(20)22-2)5-10(7-11)14(21)23-3/h4-7H,1-3H3,(H3,16,17,18,19)
InChIKey
RZOCCCRKECQPMF-UHFFFAOYSA-N
Compound name
dimethyl 5-[(2-amino-6-methylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

316.11716 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12444 172.8
[M+Na]+ 339.10638 180.6
[M-H]- 315.10988 177.3
[M+NH4]+ 334.15098 183.8
[M+K]+ 355.08032 178.1
[M+H-H2O]+ 299.11442 163.1
[M+HCOO]- 361.11536 194.8
[M+CH3COO]- 375.13101 212.2
[M+Na-2H]- 337.09183 175.2
[M]+ 316.11661 175.3
[M]- 316.11771 175.3
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