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CAS 1852465-84-9 Pyrimidine, 4-chloro-2-phenyl-6-[1,1′:3′,1”-terphenyl]-5′-yl- molecular structure lightbox
CAS RN: 1852465-84-9

Pyrimidine, 4-chloro-2-phenyl-6-[1,1′:3′,1”-terphenyl]-5′-yl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251125 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1852465-84-9
  • Purity/Analytical Methods: >99.0%
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1852465-84-9 / 4-chloro-6-(3,5-diphenylphenyl)-2-phenylpyrimidine

Standard CAS: 1852465-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1852465-84-9
Multi CAS
No
Molecular Formula
C28H19ClN2
Molecular Weight
418.900000
Exact Mass
418.123676
SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C28H19ClN2/c29-27-19-26(30-28(31-27)22-14-8-3-9-15-22)25-17-23(20-10-4-1-5-11-20)16-24(18-25)21-12-6-2-7-13-21/h1-19H
InChIKey
TZDRPWPXWCOAEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
30
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
128.79
TPSA
25.78

LogP / Solubility

WLOGP
7.8
MLOGP
6.89
XLogP3
7.7
Consensus LogP
7.46
Log S (ESOL)
-7.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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