CID 135491528

Chembl427368

Structural Information

Molecular Formula
C27H26N4O
SMILES
CC1=CC=C(C=C1)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H26N4O/c1-20-7-9-21(10-8-20)25-19-26(22-11-13-24(32)14-12-22)29-27(28-25)31-17-15-30(16-18-31)23-5-3-2-4-6-23/h2-14,19,32H,15-18H2,1H3
InChIKey
RHXUYNYGVHICCW-UHFFFAOYSA-N
Compound name
4-[6-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.21066 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21794 209.0
[M+Na]+ 445.19988 214.2
[M-H]- 421.20338 216.6
[M+NH4]+ 440.24448 211.0
[M+K]+ 461.17382 204.4
[M+H-H2O]+ 405.20792 193.2
[M+HCOO]- 467.20886 220.6
[M+CH3COO]- 481.22451 214.6
[M+Na-2H]- 443.18533 209.8
[M]+ 422.21011 202.8
[M]- 422.21121 202.8
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.