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

C31H30BrClN4O4S — CID 135664516

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

ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664516) has the molecular formula C31H30BrClN4O4S and a molecular weight of 670.03 g/mol. Its IUPAC name is ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664516
• Molecular Formula: C31H30BrClN4O4S
• Molecular Weight: 670.03 g/mol
• Exact Mass: 668.09
• IUPAC Name: ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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(OCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C31H30BrClN4O4S/c1-4-39-25-16-22(15-23(32)28(25)41-17-20-11-7-6-8-12-20)27-26(29(38)40-5-2)19(3)34-30-35-31(36-37(27)30)42-18-21-13-9-10-14-24(21)33/h6-16,27H,4-5,17-18H2,1-3H3,(H,34,35,36)
• InChIKey: YYFBVGVDQMOMCS-UHFFFAOYSA-N
• XLogP: 7.82
• 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	670.03
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664516) is ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-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(OCc2ccccc2)c(OCC)c1.

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

The InChIKey is YYFBVGVDQMOMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrClN4O4S/c1-4-39-25-16-22(15-23(32)28(25)41-17-20-11-7-6-8-12-20)27-26(29(38)40-5-2)19(3)34-30-35-31(36-37(27)30)42-18-21-13-9-10-14-24(21)33/h6-16,27H,4-5,17-18H2,1-3H3,(H,34,35,36).

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

ethyl 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 670.03 g/mol, XLogP of 7.82, 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-ethoxy-4-phenylmethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).