![CAS 1030419-79-4 ethyl 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1030419-79-4.gif)
CAS RN: 1030419-79-4
ethyl 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
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- Product code: starshine_CAS1030419-79-4
- Purity/Analytical Methods: >99.0%
1030419-79-4 / ethyl 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
ethyl 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | ethyl 7-amino-2-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | MFCD13372559
Basic Information
CAS
1030419-79-4
Multi CAS
No
Molecular Formula
C10H13N5O3
Molecular Weight
251.240000
Exact Mass
251.101839
SMILES
CCOC(=O)C1=C(N2C(=NC(=N2)COC)N=C1)N
InChI
InChI=1S/C10H13N5O3/c1-3-18-9(16)6-4-12-10-13-7(5-17-2)14-15(10)8(6)11/h4H,3,5,11H2,1-2H3
InChIKey
YRIVFAMZCVAPBA-UHFFFAOYSA-N
Synonyms
ethyl 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
ethyl 7-amino-2-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
MFCD13372559
BBL036947
SBB083004
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
61.86
TPSA
104.63
LogP / Solubility
WLOGP
0.03
MLOGP
0.03
XLogP3
0.2
Consensus LogP
0.09
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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