CID 16076198

Chembl239779

Structural Information

Molecular Formula
C18H18ClN3
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC=CC3=CC=CC=C32)Cl
InChI
InChI=1S/C18H18ClN3/c1-3-16-17(19)18(21-11-20-16)22-12(2)14-10-6-8-13-7-4-5-9-15(13)14/h4-12H,3H2,1-2H3,(H,20,21,22)
InChIKey
HEROKDAMGUOWDA-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-(1-naphthalen-1-ylethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.11893 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12621 173.0
[M+Na]+ 334.10815 181.7
[M-H]- 310.11165 177.5
[M+NH4]+ 329.15275 186.6
[M+K]+ 350.08209 174.4
[M+H-H2O]+ 294.11619 163.6
[M+HCOO]- 356.11713 188.4
[M+CH3COO]- 370.13278 183.5
[M+Na-2H]- 332.09360 178.8
[M]+ 311.11838 175.3
[M]- 311.11948 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

No patent data available for this compound.