![CAS 500287-72-9 4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/35979700.gif)
CAS RN: 500287-72-9
4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 100mg | In stock | Shanghai, Tianjin, Wuhan | Inquiry |
| Batchno.20260129 | 1g | In stock | Shanghai, Chengdu | Inquiry |
| Batchno.20260105 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250316 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20251012 | 5g | In stock | Shanghai | Inquiry |
- Product code: SSC-156339
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
500287-72-9 / 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Basic Information
CAS
500287-72-9
Multi CAS
Yes
Molecular Formula
C22H18N6
Molecular Weight
366.400000
Exact Mass
366.159295
InChI
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKey
YIBOMRUWOWDFLG-ONEGZZNKSA-N
Physical Properties
Melting Point
241-243°C
242 °C
Appearance
Slightly yellow crystalline powder
White to off-white powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
110.32
TPSA
97.42
LogP / Solubility
WLOGP
4.99
MLOGP
4.41
XLogP3
4.5
Consensus LogP
4.63
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
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
2.5
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