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

C26H31BrN6O3 — CID 135661464

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

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661464) has the molecular formula C26H31BrN6O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661464
• Molecular Formula: C26H31BrN6O3
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.16
• IUPAC Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nnnn32)cc1OCC
• InChI: InChI=1S/C26H31BrN6O3/c1-6-8-12-36-24-19(27)13-18(14-21(24)35-7-2)23-22(17(5)28-26-30-31-32-33(23)26)25(34)29-20-11-9-10-15(3)16(20)4/h9-11,13-14,23H,6-8,12H2,1-5H3,(H,29,34)(H,28,30,32)
• InChIKey: ZAELZDCQMMTBDU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	5.56
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)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661464) is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nnnn32)cc1OCC.

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

The InChIKey is ZAELZDCQMMTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN6O3/c1-6-8-12-36-24-19(27)13-18(14-21(24)35-7-2)23-22(17(5)28-26-30-31-32-33(23)26)25(34)29-20-11-9-10-15(3)16(20)4/h9-11,13-14,23H,6-8,12H2,1-5H3,(H,29,34)(H,28,30,32).

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

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 5.56, 9 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)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).