ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H28BrClN4O4S — CID 135664176

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

ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664176) has the molecular formula C26H28BrClN4O4S and a molecular weight of 607.96 g/mol. Its IUPAC name is ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664176
• Molecular Formula: C26H28BrClN4O4S
• Molecular Weight: 607.96 g/mol
• Exact Mass: 606.07
• IUPAC Name: ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OC(C)C)c(OC)c1
• InChI: InChI=1S/C26H28BrClN4O4S/c1-6-35-24(33)21-15(4)29-25-30-26(37-13-16-9-7-8-10-19(16)28)31-32(25)22(21)17-11-18(27)23(36-14(2)3)20(12-17)34-5/h7-12,14,22H,6,13H2,1-5H3,(H,29,30,31)
• InChIKey: QGRBQJUBQGCHQT-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664176) is ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-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 ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OC(C)C)c(OC)c1.

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

The InChIKey is QGRBQJUBQGCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN4O4S/c1-6-35-24(33)21-15(4)29-25-30-26(37-13-16-9-7-8-10-19(16)28)31-32(25)22(21)17-11-18(27)23(36-14(2)3)20(12-17)34-5/h7-12,14,22H,6,13H2,1-5H3,(H,29,30,31).

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

ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 607.96 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).