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

C24H26N4O5 — CID 135799715

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

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135799715) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135799715
• Molecular Formula: C24H26N4O5
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.19
• IUPAC Name: ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C24H26N4O5/c1-5-32-19-13-16(9-12-18(19)29)21-20(23(30)33-6-2)14(3)25-24-26-22(27-28(21)24)15-7-10-17(31-4)11-8-15/h7-13,21,29H,5-6H2,1-4H3,(H,25,26,27)
• InChIKey: OBPUFVNBMNUZCT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135799715) is ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-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-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1ccc(O)c(OCC)c1.

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

The InChIKey is OBPUFVNBMNUZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-5-32-19-13-16(9-12-18(19)29)21-20(23(30)33-6-2)14(3)25-24-26-22(27-28(21)24)15-7-10-17(31-4)11-8-15/h7-13,21,29H,5-6H2,1-4H3,(H,25,26,27).

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

ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135799715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).