7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H36BrN5O4S — CID 135661579

About 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661579) has the molecular formula C33H36BrN5O4S and a molecular weight of 678.65 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661579
• Molecular Formula: C33H36BrN5O4S
• Molecular Weight: 678.65 g/mol
• Exact Mass: 677.17
• IUPAC Name: 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C33H36BrN5O4S/c1-5-41-26-16-12-11-15-25(26)36-31(40)28-21(4)35-32-37-33(44-7-3)38-39(32)29(28)23-19-24(34)30(27(20-23)42-6-2)43-18-17-22-13-9-8-10-14-22/h8-16,19-20,29H,5-7,17-18H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: VAUDODZIOAQJIM-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661579) is 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCCc2ccccc2)c(OCC)c1.

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

The InChIKey is VAUDODZIOAQJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN5O4S/c1-5-41-26-16-12-11-15-25(26)36-31(40)28-21(4)35-32-37-33(44-7-3)38-39(32)29(28)23-19-24(34)30(27(20-23)42-6-2)43-18-17-22-13-9-8-10-14-22/h8-16,19-20,29H,5-7,17-18H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 678.65 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).