ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H26N4O4 — CID 135771649

About ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135771649) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135771649
• Molecular Formula: C20H26N4O4
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.20
• IUPAC Name: ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc(O)c(OCC)c2)n2nc(C)nc2N1
• InChI: InChI=1S/C20H26N4O4/c1-5-8-14-17(19(26)28-7-3)18(24-20(22-14)21-12(4)23-24)13-9-10-15(25)16(11-13)27-6-2/h9-11,18,25H,5-8H2,1-4H3,(H,21,22,23)
• InChIKey: JYSSLVWETUDMIG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135771649) is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(O)c(OCC)c2)n2nc(C)nc2N1.

What is the InChIKey of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JYSSLVWETUDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-5-8-14-17(19(26)28-7-3)18(24-20(22-14)21-12(4)23-24)13-9-10-15(25)16(11-13)27-6-2/h9-11,18,25H,5-8H2,1-4H3,(H,21,22,23).

What are the key properties of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135771649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).