CID 135434918

Chembl347892

Structural Information

Molecular Formula
C17H21N5O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C17H21N5O/c1-4-5-10-19-17-20-15(14(11-18)16(23)21-17)12-6-8-13(9-7-12)22(2)3/h6-9H,4-5,10H2,1-3H3,(H2,19,20,21,23)
InChIKey
FSGVIZVVVGZTRG-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.17462 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18190 176.1
[M+Na]+ 334.16384 184.4
[M-H]- 310.16734 178.5
[M+NH4]+ 329.20844 186.0
[M+K]+ 350.13778 179.4
[M+H-H2O]+ 294.17188 159.6
[M+HCOO]- 356.17282 194.0
[M+CH3COO]- 370.18847 223.2
[M+Na-2H]- 332.14929 178.5
[M]+ 311.17407 171.5
[M]- 311.17517 171.5
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

No patent data available for this compound.