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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.