methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H26BrFN4O4S — CID 135695168

About methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695168) has the molecular formula C25H26BrFN4O4S and a molecular weight of 577.48 g/mol. Its IUPAC name is methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695168
• Molecular Formula: C25H26BrFN4O4S
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.08
• IUPAC Name: methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C25H26BrFN4O4S/c1-5-34-19-12-16(11-17(26)22(19)35-13-15-9-7-8-10-18(15)27)21-20(23(32)33-4)14(3)28-24-29-25(36-6-2)30-31(21)24/h7-12,21H,5-6,13H2,1-4H3,(H,28,29,30)
• InChIKey: DCYZRTWCSXYBHE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695168) is methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is DCYZRTWCSXYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN4O4S/c1-5-34-19-12-16(11-17(26)22(19)35-13-15-9-7-8-10-18(15)27)21-20(23(32)33-4)14(3)28-24-29-25(36-6-2)30-31(21)24/h7-12,21H,5-6,13H2,1-4H3,(H,28,29,30).

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

methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 577.48 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).