CID 16076195

Chembl239777

Structural Information

Molecular Formula
C17H23ClN4
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)N(C)C)Cl
InChI
InChI=1S/C17H23ClN4/c1-5-14(12-7-9-13(10-8-12)22(3)4)21-17-16(18)15(6-2)19-11-20-17/h7-11,14H,5-6H2,1-4H3,(H,19,20,21)
InChIKey
QBNFYMRWWYRVGT-UHFFFAOYSA-N
Compound name
5-chloro-N-[1-[4-(dimethylamino)phenyl]propyl]-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.16113 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16841 177.4
[M+Na]+ 341.15035 184.4
[M-H]- 317.15385 182.5
[M+NH4]+ 336.19495 190.3
[M+K]+ 357.12429 179.4
[M+H-H2O]+ 301.15839 167.8
[M+HCOO]- 363.15933 195.0
[M+CH3COO]- 377.17498 217.4
[M+Na-2H]- 339.13580 180.3
[M]+ 318.16058 181.2
[M]- 318.16168 181.2
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.