![CAS 864068-43-9 2(1H)-PyriMidinone, 1-[(2S)-2-hydroxy-3-(triphenylMethoxy)propyl]-4-[[(4-Methoxyphenyl)diphenylMethyl]aMino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864068-43-9.gif)
CAS RN: 864068-43-9
2(1H)-PyriMidinone, 1-[(2S)-2-hydroxy-3-(triphenylMethoxy)propyl]-4-[[(4-Methoxyphenyl)diphenylMethyl]aMino]-
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.20260510 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS864068-43-9
- Purity/Analytical Methods: >99.0%
864068-43-9 / 1-(2-hydroxy-3-trityloxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
Basic Information
CAS
864068-43-9
Multi CAS
Yes
Molecular Formula
C46H41N3O4
Molecular Weight
699.800000
Exact Mass
699.309707
InChI
InChI=1S/C46H41N3O4/c1-52-42-29-27-37(28-30-42)45(35-17-7-2-8-18-35,36-19-9-3-10-20-36)48-43-31-32-49(44(51)47-43)33-41(50)34-53-46(38-21-11-4-12-22-38,39-23-13-5-14-24-39)40-25-15-6-16-26-40/h2-32,41,50H,33-34H2,1H3,(H,47,48,51)/t41-/m0/s1
InChIKey
ZNDQQDSBCHUHCL-RWYGWLOXSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
42
Fraction Csp3
0.13
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
2
Molar refractivity
209.05
TPSA
85.61
LogP / Solubility
WLOGP
8.03
MLOGP
7.12
XLogP3
7.8
Consensus LogP
7.65
Log S (ESOL)
-8.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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