7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H40BrN5O3S — CID 135661469

About 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661469) has the molecular formula C31H40BrN5O3S and a molecular weight of 642.66 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661469
• Molecular Formula: C31H40BrN5O3S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.20
• IUPAC Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCCCC)nn32)cc1OCC
• InChI: InChI=1S/C31H40BrN5O3S/c1-7-10-15-40-28-23(32)17-22(18-25(28)39-9-3)27-26(29(38)34-24-14-12-13-19(4)20(24)5)21(6)33-30-35-31(36-37(27)30)41-16-11-8-2/h12-14,17-18,27H,7-11,15-16H2,1-6H3,(H,34,38)(H,33,35,36)
• InChIKey: SIRSHKGHYPWCNN-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661469) is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCCCC)nn32)cc1OCC.

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

The InChIKey is SIRSHKGHYPWCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN5O3S/c1-7-10-15-40-28-23(32)17-22(18-25(28)39-9-3)27-26(29(38)34-24-14-12-13-19(4)20(24)5)21(6)33-30-35-31(36-37(27)30)41-16-11-8-2/h12-14,17-18,27H,7-11,15-16H2,1-6H3,(H,34,38)(H,33,35,36).

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

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 642.66 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).