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

C28H26BrN5O3 — CID 135825295

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

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135825295) has the molecular formula C28H26BrN5O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135825295
• Molecular Formula: C28H26BrN5O3
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.12
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C28H26BrN5O3/c1-3-36-23-15-20(14-22(29)26(23)37-16-19-10-6-4-7-11-19)25-24(18(2)32-28-30-17-31-34(25)28)27(35)33-21-12-8-5-9-13-21/h4-15,17,25H,3,16H2,1-2H3,(H,33,35)(H,30,31,32)
• InChIKey: NCKZUJBWSXCXNJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135825295) is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-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)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1.

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

The InChIKey is NCKZUJBWSXCXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O3/c1-3-36-23-15-20(14-22(29)26(23)37-16-19-10-6-4-7-11-19)25-24(18(2)32-28-30-17-31-34(25)28)27(35)33-21-12-8-5-9-13-21/h4-15,17,25H,3,16H2,1-2H3,(H,33,35)(H,30,31,32).

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

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 560.45 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).