CAS RN: 2153472-95-6
Ethyl 6-(tert-butylamino)pyrimidine-4-carboxylate
- Product code: SSC-103202
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2153472-95-6 / ethyl 6-(tert-butylamino)pyrimidine-4-carboxylate
Basic Information
CAS
2153472-95-6
Multi CAS
No
Molecular Formula
C11H17N3O2
Molecular Weight
223.270000
Exact Mass
223.132077
SMILES
CCOC(=O)C1=CC(=NC=N1)NC(C)(C)C
InChI
InChI=1S/C11H17N3O2/c1-5-16-10(15)8-6-9(13-7-12-8)14-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,13,14)
InChIKey
CQUDDBPRBAEADJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.36
TPSA
64.11
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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