CID 135434907

Chembl160650

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C15H16N4O2/c1-3-8-17-15-18-13(12(9-16)14(20)19-15)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKey
IUIKQNKYIQDRFK-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

284.12732 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 166.1
[M+Na]+ 307.11654 176.0
[M-H]- 283.12004 167.7
[M+NH4]+ 302.16114 176.7
[M+K]+ 323.09048 170.5
[M+H-H2O]+ 267.12458 150.3
[M+HCOO]- 329.12552 183.5
[M+CH3COO]- 343.14117 212.2
[M+Na-2H]- 305.10199 169.8
[M]+ 284.12677 161.8
[M]- 284.12787 161.8
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