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

C29H32BrFN4O4S — CID 135791722

About cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791722) has the molecular formula C29H32BrFN4O4S and a molecular weight of 631.57 g/mol. Its IUPAC name is cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791722
• Molecular Formula: C29H32BrFN4O4S
• Molecular Weight: 631.57 g/mol
• Exact Mass: 630.13
• IUPAC Name: cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(Br)c1OC
• InChI: InChI=1S/C29H32BrFN4O4S/c1-4-38-23-15-19(14-21(30)26(23)37-3)25-24(27(36)39-20-11-6-5-7-12-20)17(2)32-28-33-29(34-35(25)28)40-16-18-10-8-9-13-22(18)31/h8-10,13-15,20,25H,4-7,11-12,16H2,1-3H3,(H,32,33,34)
• InChIKey: OUOSNIKLPAFHJN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791722) is cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(Br)c1OC.

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

The InChIKey is OUOSNIKLPAFHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN4O4S/c1-4-38-23-15-19(14-21(30)26(23)37-3)25-24(27(36)39-20-11-6-5-7-12-20)17(2)32-28-33-29(34-35(25)28)40-16-18-10-8-9-13-22(18)31/h8-10,13-15,20,25H,4-7,11-12,16H2,1-3H3,(H,32,33,34).

What are the key properties of cyclohexyl 7-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 631.57 g/mol, XLogP of 7.04, 9 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-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).