methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H25BrN4O3S — CID 135912853

About methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135912853) has the molecular formula C20H25BrN4O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135912853
• Molecular Formula: C20H25BrN4O3S
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.08
• IUPAC Name: methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)[C@H](c1cc(Br)ccc1OCC)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C20H25BrN4O3S/c1-5-7-10-29-20-23-19-22-12(3)16(18(26)27-4)17(25(19)24-20)14-11-13(21)8-9-15(14)28-6-2/h8-9,11,17H,5-7,10H2,1-4H3,(H,22,23,24)/t17-/m1/s1
• InChIKey: NOCSPHYISOKGOP-QGZVFWFLSA-N
• XLogP: 4.79
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
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 methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135912853) is methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)[C@H](c1cc(Br)ccc1OCC)C(C(=O)OC)=C(C)N2.

What is the InChIKey of methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NOCSPHYISOKGOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25BrN4O3S/c1-5-7-10-29-20-23-19-22-12(3)16(18(26)27-4)17(25(19)24-20)14-11-13(21)8-9-15(14)28-6-2/h8-9,11,17H,5-7,10H2,1-4H3,(H,22,23,24)/t17-/m1/s1.

What are the key properties of methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 481.42 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-(5-bromo-2-ethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135912853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).