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

C28H32BrClN4O4S — CID 135664278

About ethyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664278) has the molecular formula C28H32BrClN4O4S and a molecular weight of 636.01 g/mol. Its IUPAC name is ethyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664278
• Molecular Formula: C28H32BrClN4O4S
• Molecular Weight: 636.01 g/mol
• Exact Mass: 634.10
• IUPAC Name: ethyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C28H32BrClN4O4S/c1-6-37-26(35)23-17(4)31-27-32-28(39-15-18-9-7-8-10-21(18)30)33-34(27)24(23)19-13-20(29)25(22(14-19)36-5)38-12-11-16(2)3/h7-10,13-14,16,24H,6,11-12,15H2,1-5H3,(H,31,32,33)
• InChIKey: ZVNIKWCJBGRUSS-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.01
LogP ≤ 5	7.27
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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664278) is ethyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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(OCCC(C)C)c(OC)c1.

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

The InChIKey is ZVNIKWCJBGRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrClN4O4S/c1-6-37-26(35)23-17(4)31-27-32-28(39-15-18-9-7-8-10-21(18)30)33-34(27)24(23)19-13-20(29)25(22(14-19)36-5)38-12-11-16(2)3/h7-10,13-14,16,24H,6,11-12,15H2,1-5H3,(H,31,32,33).

What are the key properties of ethyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 636.01 g/mol, XLogP of 7.27, 11 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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).