CID 9902638

2-amino-5-(4-chlorophenylethynyl)-4-(4-hydroxycyclohexylamino)pyrimidine

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
C1CC(CCC1NC2=NC(=NC=C2C#CC3=CC=C(C=C3)Cl)N)O
InChI
InChI=1S/C18H19ClN4O/c19-14-5-2-12(3-6-14)1-4-13-11-21-18(20)23-17(13)22-15-7-9-16(24)10-8-15/h2-3,5-6,11,15-16,24H,7-10H2,(H3,20,21,22,23)
InChIKey
XBVOXAWRUIZEMG-UHFFFAOYSA-N
Compound name
4-[[2-amino-5-[2-(4-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
Patents

342.12473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13201 183.1
[M+Na]+ 365.11395 191.4
[M-H]- 341.11745 184.4
[M+NH4]+ 360.15855 191.2
[M+K]+ 381.08789 181.5
[M+H-H2O]+ 325.12199 167.5
[M+HCOO]- 387.12293 190.7
[M+CH3COO]- 401.13858 189.3
[M+Na-2H]- 363.09940 183.2
[M]+ 342.12418 172.5
[M]- 342.12528 172.5
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.