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

C24H25ClN4O4 — CID 135604423

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

ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135604423) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135604423
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-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)nn2C1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C24H25ClN4O4/c1-5-32-18-12-9-16(13-19(18)31-4)21-20(23(30)33-6-2)14(3)26-24-27-22(28-29(21)24)15-7-10-17(25)11-8-15/h7-13,21H,5-6H2,1-4H3,(H,26,27,28)
• InChIKey: AOFDXDQSDMKGDK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135604423) is ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-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)nn2C1c1ccc(OCC)c(OC)c1.

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

The InChIKey is AOFDXDQSDMKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-5-32-18-12-9-16(13-19(18)31-4)21-20(23(30)33-6-2)14(3)26-24-27-22(28-29(21)24)15-7-10-17(25)11-8-15/h7-13,21H,5-6H2,1-4H3,(H,26,27,28).

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

ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 468.94 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135604423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).