propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H36BrClN4O4S — CID 135664501

About propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664501) has the molecular formula C30H36BrClN4O4S and a molecular weight of 664.07 g/mol. Its IUPAC name is propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664501
• Molecular Formula: C30H36BrClN4O4S
• Molecular Weight: 664.07 g/mol
• Exact Mass: 662.13
• IUPAC Name: propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1c(Br)cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C30H36BrClN4O4S/c1-6-8-11-14-39-27-22(31)15-21(16-24(27)38-7-2)26-25(28(37)40-18(3)4)19(5)33-29-34-30(35-36(26)29)41-17-20-12-9-10-13-23(20)32/h9-10,12-13,15-16,18,26H,6-8,11,14,17H2,1-5H3,(H,33,34,35)
• InChIKey: OYMMLSKPCGOAIW-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.07
LogP ≤ 5	8.19
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 propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664501) is propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOc1c(Br)cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is OYMMLSKPCGOAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrClN4O4S/c1-6-8-11-14-39-27-22(31)15-21(16-24(27)38-7-2)26-25(28(37)40-18(3)4)19(5)33-29-34-30(35-36(26)29)41-17-20-12-9-10-13-23(20)32/h9-10,12-13,15-16,18,26H,6-8,11,14,17H2,1-5H3,(H,33,34,35).

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

propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 664.07 g/mol, XLogP of 8.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(3-bromo-5-ethoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).