ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C13H13BrN4O3 — CID 4525971

About ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4525971) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 4525971
• Molecular Formula: C13H13BrN4O3
• Molecular Weight: 353.18 g/mol
• Exact Mass: 352.02
• IUPAC Name: ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Br)o1
• InChI: InChI=1S/C13H13BrN4O3/c1-3-20-12(19)10-7(2)17-13-15-6-16-18(13)11(10)8-4-5-9(14)21-8/h4-6,11H,3H2,1-2H3,(H,15,16,17)
• InChIKey: QWGQYNAHQOYOEU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.18
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4525971) is ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Br)o1.

What is the InChIKey of ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is QWGQYNAHQOYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-3-20-12(19)10-7(2)17-13-15-6-16-18(13)11(10)8-4-5-9(14)21-8/h4-6,11H,3H2,1-2H3,(H,15,16,17).

What are the key properties of ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 353.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4525971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).