![CAS 1393845-81-2 Ethyl 2-[(4-cyanophenyl)amino]-pyrimidine-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72688674(1).gif)
CAS RN: 1393845-81-2
Ethyl 2-[(4-cyanophenyl)amino]-pyrimidine-4-carboxylate
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.20250311 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1393845-81-2
- Purity/Analytical Methods: >99.0%
1393845-81-2 / ethyl 2-(4-cyanoanilino)pyrimidine-4-carboxylate
Basic Information
CAS
1393845-81-2
Multi CAS
No
Molecular Formula
C14H12N4O2
Molecular Weight
268.270000
Exact Mass
268.096026
SMILES
CCOC(=O)C1=NC(=NC=C1)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H12N4O2/c1-2-20-13(19)12-7-8-16-14(18-12)17-11-5-3-10(9-15)4-6-11/h3-8H,2H2,1H3,(H,16,17,18)
InChIKey
DVBYTYGANLEDTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
72.43
TPSA
87.9
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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![CAS 1393886-88-8 (S)-N6-[2-(trans-4-AMinocyclohexyl)ethyl]-N6-propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42597337(1).gif)
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![CAS 1394003-64-5 5-Benzyl-5-azaspiro[2.4]heptan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1394003-64-5.gif)