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CAS RN: 1353953-56-6
(6-Ethoxy-2-Methylsulfanyl-pyriMidin-4-yl)-Methyl-piperidin-3-yl-aMine hydrochloride
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.20250220 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353953-56-6
- Purity/Analytical Methods: >99.0%
1353953-56-6 / 6-ethoxy-N-methyl-2-methylsulfanyl-N-piperidin-3-ylpyrimidin-4-amine;hydrochloride
Basic Information
CAS
1353953-56-6
Multi CAS
No
Molecular Formula
C13H23ClN4OS
Molecular Weight
318.870000
Exact Mass
318.128110
SMILES
CCOC1=NC(=NC(=C1)N(C)C2CCCNC2)SC.Cl
InChI
InChI=1S/C13H22N4OS.ClH/c1-4-18-12-8-11(15-13(16-12)19-3)17(2)10-6-5-7-14-9-10;/h8,10,14H,4-7,9H2,1-3H3;1H
InChIKey
HODLQGVERLSNJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.52
TPSA
50.28
LogP / Solubility
WLOGP
2.21
MLOGP
1.96
XLogP3
2.21
Consensus LogP
2.13
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 1353954-53-6 [1-(6-Ethoxy-pyriMidin-4-yl)-piperidin-3-yl]-carbaMic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82577430(1).gif)
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