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

C23H22BrClN4O4 — CID 135604426

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

ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135604426) has the molecular formula C23H22BrClN4O4 and a molecular weight of 533.81 g/mol. Its IUPAC name is ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135604426
• Molecular Formula: C23H22BrClN4O4
• Molecular Weight: 533.81 g/mol
• Exact Mass: 532.05
• IUPAC Name: ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(Br)c(O)c(OCC)c1
• InChI: InChI=1S/C23H22BrClN4O4/c1-4-32-17-11-14(10-16(24)20(17)30)19-18(22(31)33-5-2)12(3)26-23-27-21(28-29(19)23)13-6-8-15(25)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,26,27,28)
• InChIKey: WWGGVUGHDOTXLW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135604426) is ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(Br)c(O)c(OCC)c1.

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

The InChIKey is WWGGVUGHDOTXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O4/c1-4-32-17-11-14(10-16(24)20(17)30)19-18(22(31)33-5-2)12(3)26-23-27-21(28-29(19)23)13-6-8-15(25)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,26,27,28).

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

ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 533.81 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).