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

C33H35BrClN5O3S — CID 135664477

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

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664477) has the molecular formula C33H35BrClN5O3S and a molecular weight of 697.10 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135664477
• Molecular Formula: C33H35BrClN5O3S
• Molecular Weight: 697.10 g/mol
• Exact Mass: 695.13
• IUPAC Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C33H35BrClN5O3S/c1-5-7-15-43-30-25(34)17-23(18-27(30)42-6-2)29-28(31(41)37-24-13-10-11-20(3)16-24)21(4)36-32-38-33(39-40(29)32)44-19-22-12-8-9-14-26(22)35/h8-14,16-18,29H,5-7,15,19H2,1-4H3,(H,37,41)(H,36,38,39)
• InChIKey: BHOYHPUSYRDQSY-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	8.80
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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664477) is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is BHOYHPUSYRDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrClN5O3S/c1-5-7-15-43-30-25(34)17-23(18-27(30)42-6-2)29-28(31(41)37-24-13-10-11-20(3)16-24)21(4)36-32-38-33(39-40(29)32)44-19-22-12-8-9-14-26(22)35/h8-14,16-18,29H,5-7,15,19H2,1-4H3,(H,37,41)(H,36,38,39).

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

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 697.10 g/mol, XLogP of 8.80, 12 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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).