ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate

C13H12N6O3 — CID 627150

IUPACethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N)cc1
InChIInChI=1S/C13H12N6O3/c1-2-21-13(20)7-3-5-8(6-4-7)15-10-9(14)16-11-12(17-10)19-22-18-11/h3-6H,2H2,1H3,(H2,14,16,18)(H,15,17,19)
InChIKeyGWVCPXQMQGJOMI-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.52
Rot. Bonds4

About ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate

ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate (PubChem CID 627150) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate
PubChem CID627150
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Nameethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N)cc1
InChIInChI=1S/C13H12N6O3/c1-2-21-13(20)7-3-5-8(6-4-7)15-10-9(14)16-11-12(17-10)19-22-18-11/h3-6H,2H2,1H3,(H2,14,16,18)(H,15,17,19)
InChIKeyGWVCPXQMQGJOMI-UHFFFAOYSA-N
XLogP1.52
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate (CID 627150) is ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nonc3nc2N)cc1.
What is the InChIKey of ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate?
The InChIKey is GWVCPXQMQGJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-2-21-13(20)7-3-5-8(6-4-7)15-10-9(14)16-11-12(17-10)19-22-18-11/h3-6H,2H2,1H3,(H2,14,16,18)(H,15,17,19).
What are the key properties of ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate?
ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate has a molecular weight of 300.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-amino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)amino]benzoate is sourced from PubChem (CID 627150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).