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

C32H33BrN4O4S — CID 135695215

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

benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695215) has the molecular formula C32H33BrN4O4S and a molecular weight of 649.61 g/mol. Its IUPAC name is benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695215
• Molecular Formula: C32H33BrN4O4S
• Molecular Weight: 649.61 g/mol
• Exact Mass: 648.14
• IUPAC Name: benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C32H33BrN4O4S/c1-5-39-26-17-24(16-25(33)29(26)40-19-23-15-11-10-12-20(23)3)28-27(30(38)41-18-22-13-8-7-9-14-22)21(4)34-31-35-32(42-6-2)36-37(28)31/h7-17,28H,5-6,18-19H2,1-4H3,(H,34,35,36)
• InChIKey: YXTTXSYWJZPZGJ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695215) is benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)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 benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccccc1C.

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

The InChIKey is YXTTXSYWJZPZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN4O4S/c1-5-39-26-17-24(16-25(33)29(26)40-19-23-15-11-10-12-20(23)3)28-27(30(38)41-18-22-13-8-7-9-14-22)21(4)34-31-35-32(42-6-2)36-37(28)31/h7-17,28H,5-6,18-19H2,1-4H3,(H,34,35,36).

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

benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 649.61 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).