CAS RN: 2230887-23-5
4,4′,4”-(pyrimidine-2,4,6-triyl)tribenzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2230887-23-5
- Purity/Analytical Methods: >99.0%
2230887-23-5 / 4-[2,6-bis(4-formylphenyl)pyrimidin-4-yl]benzaldehyde
Basic Information
CAS
2230887-23-5
Multi CAS
No
Molecular Formula
C25H16N2O3
Molecular Weight
392.400000
Exact Mass
392.116092
SMILES
C1=CC(=CC=C1C=O)C2=CC(=NC(=N2)C3=CC=C(C=C3)C=O)C4=CC=C(C=C4)C=O
InChI
InChI=1S/C25H16N2O3/c28-14-17-1-7-20(8-2-17)23-13-24(21-9-3-18(15-29)4-10-21)27-25(26-23)22-11-5-19(16-30)6-12-22/h1-16H
InChIKey
TXLYDSYKOVELCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
114.5
TPSA
76.99
LogP / Solubility
WLOGP
4.92
MLOGP
4.35
XLogP3
3.6
Consensus LogP
4.29
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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