cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H42BrFN4O4S — CID 135791724

About cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791724) has the molecular formula C34H42BrFN4O4S and a molecular weight of 701.70 g/mol. Its IUPAC name is cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791724
• Molecular Formula: C34H42BrFN4O4S
• Molecular Weight: 701.70 g/mol
• Exact Mass: 700.21
• IUPAC Name: cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1c(Br)cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1OCC
• InChI: InChI=1S/C34H42BrFN4O4S/c1-4-6-7-13-18-43-31-26(35)19-24(20-28(31)42-5-2)30-29(32(41)44-25-15-9-8-10-16-25)22(3)37-33-38-34(39-40(30)33)45-21-23-14-11-12-17-27(23)36/h11-12,14,17,19-20,25,30H,4-10,13,15-16,18,21H2,1-3H3,(H,37,38,39)
• InChIKey: NNRFXFSIMDTJJQ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791724) is cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1c(Br)cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1OCC.

What is the InChIKey of cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NNRFXFSIMDTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrFN4O4S/c1-4-6-7-13-18-43-31-26(35)19-24(20-28(31)42-5-2)30-29(32(41)44-25-15-9-8-10-16-25)22(3)37-33-38-34(39-40(30)33)45-21-23-14-11-12-17-27(23)36/h11-12,14,17,19-20,25,30H,4-10,13,15-16,18,21H2,1-3H3,(H,37,38,39).

What are the key properties of cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 701.70 g/mol, XLogP of 8.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).