![CAS 830346-50-4 3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/830346-50-4.gif)
CAS RN: 830346-50-4
3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione
- Product code: SSC-191030
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 | Shanghai | Inquiry |
830346-50-4 / 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
Basic Information
CAS
830346-50-4
Multi CAS
Yes
Molecular Formula
C28F5H24N3O3
Molecular Weight
545.500000
Exact Mass
545.173782
InChI
InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1
InChIKey
AEOBYHAZFRJFPZ-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
135.52
TPSA
79.25
LogP / Solubility
WLOGP
5.04
MLOGP
4.48
XLogP3
4.5
Consensus LogP
4.67
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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