2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H37N5O4 — CID 135840910

About 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135840910) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135840910
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc1OC
• InChI: InChI=1S/C33H37N5O4/c1-8-42-26-18-15-22(19-27(26)41-7)29-28(31(39)35-24-11-9-10-12-25(24)40-6)20(2)34-32-36-30(37-38(29)32)21-13-16-23(17-14-21)33(3,4)5/h9-19,29H,8H2,1-7H3,(H,35,39)(H,34,36,37)
• InChIKey: UFCPOGRAKWENSY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135840910) is 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc1OC.

What is the InChIKey of 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UFCPOGRAKWENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-8-42-26-18-15-22(19-27(26)41-7)29-28(31(39)35-24-11-9-10-12-25(24)40-6)20(2)34-32-36-30(37-38(29)32)21-13-16-23(17-14-21)33(3,4)5/h9-19,29H,8H2,1-7H3,(H,35,39)(H,34,36,37).

What are the key properties of 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135840910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).