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

C33H41BrN4O4S — CID 135791490

About cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791490) has the molecular formula C33H41BrN4O4S and a molecular weight of 669.69 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791490
• Molecular Formula: C33H41BrN4O4S
• Molecular Weight: 669.69 g/mol
• Exact Mass: 668.20
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-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(SCc4ccccc4)nn32)cc1OC
• InChI: InChI=1S/C33H41BrN4O4S/c1-4-5-6-13-18-41-30-26(34)19-24(20-27(30)40-3)29-28(31(39)42-25-16-11-8-12-17-25)22(2)35-32-36-33(37-38(29)32)43-21-23-14-9-7-10-15-23/h7,9-10,14-15,19-20,25,29H,4-6,8,11-13,16-18,21H2,1-3H3,(H,35,36,37)
• InChIKey: YMSXWJFRWCZPJI-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	8.47
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 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791490) is cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-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(SCc4ccccc4)nn32)cc1OC.

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

The InChIKey is YMSXWJFRWCZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN4O4S/c1-4-5-6-13-18-41-30-26(34)19-24(20-27(30)40-3)29-28(31(39)42-25-16-11-8-12-17-25)22(2)35-32-36-33(37-38(29)32)43-21-23-14-9-7-10-15-23/h7,9-10,14-15,19-20,25,29H,4-6,8,11-13,16-18,21H2,1-3H3,(H,35,36,37).

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

cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 669.69 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-7-(3-bromo-4-hexoxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).