CID 135491506

Chembl198212

Structural Information

Molecular Formula
C28H28N4O
SMILES
CC1=CC=C(C=C1)C2=CC(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)C5=CC=C(C=C5)O
InChI
InChI=1S/C28H28N4O/c1-21-7-9-23(10-8-21)26-19-27(24-11-13-25(33)14-12-24)30-28(29-26)32-17-15-31(16-18-32)20-22-5-3-2-4-6-22/h2-14,19,33H,15-18,20H2,1H3
InChIKey
MBPUUIPLJFELGF-UHFFFAOYSA-N
Compound name
4-[2-(4-benzylpiperazin-1-yl)-6-(4-methylphenyl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.22632 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.23360 213.0
[M+Na]+ 459.21554 217.7
[M-H]- 435.21904 220.4
[M+NH4]+ 454.26014 214.4
[M+K]+ 475.18948 207.7
[M+H-H2O]+ 419.22358 197.0
[M+HCOO]- 481.22452 224.2
[M+CH3COO]- 495.24017 218.1
[M+Na-2H]- 457.20099 213.3
[M]+ 436.22577 207.1
[M]- 436.22687 207.1
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.