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

C25H28BrN5O3S — CID 135661426

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

7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661426) has the molecular formula C25H28BrN5O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-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-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661426
• Molecular Formula: C25H28BrN5O3S
• Molecular Weight: 558.50 g/mol
• Exact Mass: 557.11
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc(Br)c1O
• InChI: InChI=1S/C25H28BrN5O3S/c1-6-34-19-12-16(11-17(26)22(19)32)21-20(23(33)28-18-10-8-9-13(3)14(18)4)15(5)27-24-29-25(35-7-2)30-31(21)24/h8-12,21,32H,6-7H2,1-5H3,(H,28,33)(H,27,29,30)
• InChIKey: GGQLTIKDZAVPQJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-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-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661426) is 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-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-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-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-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc(Br)c1O.

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

The InChIKey is GGQLTIKDZAVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3S/c1-6-34-19-12-16(11-17(26)22(19)32)21-20(23(33)28-18-10-8-9-13(3)14(18)4)15(5)27-24-29-25(35-7-2)30-31(21)24/h8-12,21,32H,6-7H2,1-5H3,(H,28,33)(H,27,29,30).

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

7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).