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

C25H29BrN6O3 — CID 135661074

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

7-(3-bromo-4-butoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661074) has the molecular formula C25H29BrN6O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-methoxyphenyl)-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-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661074
• Molecular Formula: C25H29BrN6O3
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.15
• IUPAC Name: 7-(3-bromo-4-butoxy-5-methoxyphenyl)-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)cc1OC
• InChI: InChI=1S/C25H29BrN6O3/c1-6-7-11-35-23-18(26)12-17(13-20(23)34-5)22-21(16(4)27-25-29-30-31-32(22)25)24(33)28-19-10-8-9-14(2)15(19)3/h8-10,12-13,22H,6-7,11H2,1-5H3,(H,28,33)(H,27,29,31)
• InChIKey: GQAQNVHCLITVDT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.17
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-methoxyphenyl)-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-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661074) is 7-(3-bromo-4-butoxy-5-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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)cc1OC.

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

The InChIKey is GQAQNVHCLITVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O3/c1-6-7-11-35-23-18(26)12-17(13-20(23)34-5)22-21(16(4)27-25-29-30-31-32(22)25)24(33)28-19-10-8-9-14(2)15(19)3/h8-10,12-13,22H,6-7,11H2,1-5H3,(H,28,33)(H,27,29,31).

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

7-(3-bromo-4-butoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.45 g/mol, XLogP of 5.17, 8 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-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).