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

C29H28BrN5O4 — CID 135825322

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

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135825322) has the molecular formula C29H28BrN5O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135825322
• Molecular Formula: C29H28BrN5O4
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.13
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C29H28BrN5O4/c1-4-38-24-15-20(14-21(30)27(24)39-16-19-10-6-5-7-11-19)26-25(18(2)33-29-31-17-32-35(26)29)28(36)34-22-12-8-9-13-23(22)37-3/h5-15,17,26H,4,16H2,1-3H3,(H,34,36)(H,31,32,33)
• InChIKey: KGHJYDFEBZTDMZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135825322) is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1.

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

The InChIKey is KGHJYDFEBZTDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O4/c1-4-38-24-15-20(14-21(30)27(24)39-16-19-10-6-5-7-11-19)26-25(18(2)33-29-31-17-32-35(26)29)28(36)34-22-12-8-9-13-23(22)37-3/h5-15,17,26H,4,16H2,1-3H3,(H,34,36)(H,31,32,33).

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

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 590.48 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135825322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).