![CAS 1039741-61-1 5-[1-[[(1S,2S)-2-aMinocyclohexyl]aMino]ethylidene]-1,3-diMethyl-2,4,6(1H,3H,5H)-PyriMidinetrione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039741-61-1.gif)
CAS RN: 1039741-61-1
5-[1-[[(1S,2S)-2-aMinocyclohexyl]aMino]ethylidene]-1,3-diMethyl-2,4,6(1H,3H,5H)-PyriMidinetrione
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1039741-61-1
- Purity/Analytical Methods: >99.0%
1039741-61-1 / 5-[N-[(1S,2S)-2-aminocyclohexyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
5-[1-[[(1S,2S)-2-aMinocyclohexyl]aMino]ethylidene]-1,3-diMethyl-2,4,6(1H,3H,5H)-PyriMidinetrione | 5-(1-{[(1S,2S)-2-aminocyclohexyl]amino}ethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione | DTXSID301116792
Basic Information
CAS
1039741-61-1
Multi CAS
No
Molecular Formula
C14H22N4O3
Molecular Weight
294.350000
Exact Mass
294.169191
SMILES
CC(=N[C@H]1CCCC[C@@H]1N)C2=C(N(C(=O)N(C2=O)C)C)O
InChI
InChI=1S/C14H22N4O3/c1-8(16-10-7-5-4-6-9(10)15)11-12(19)17(2)14(21)18(3)13(11)20/h9-10,19H,4-7,15H2,1-3H3/t9-,10-/m0/s1
InChIKey
IODXVTIQJBDEFL-UWVGGRQHSA-N
Synonyms
5-[1-[[(1S,2S)-2-aMinocyclohexyl]aMino]ethylidene]-1,3-diMethyl-2,4,6(1H,3H,5H)-PyriMidinetrione
5-(1-{[(1S,2S)-2-aminocyclohexyl]amino}ethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
DTXSID301116792
5-[N-[(1S,2S)-2-Aminocyclohexyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
81.03
TPSA
102.61
LogP / Solubility
WLOGP
-0.13
MLOGP
-0.1
XLogP3
-0.4
Consensus LogP
-0.21
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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