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

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

7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661442) has the molecular formula C33H44BrN5O4S and a molecular weight of 686.72 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-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-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661442
Molecular Formula	C33H44BrN5O4S
Molecular Weight	686.72 g/mol
Exact Mass	685.23
IUPAC Name	7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCCC)nn32)cc1OCC
InChI	InChI=1S/C33H44BrN5O4S/c1-6-10-12-15-18-43-30-24(34)20-23(21-27(30)42-9-4)29-28(31(40)36-25-16-13-14-17-26(25)41-8-3)22(5)35-32-37-33(38-39(29)32)44-19-11-7-2/h13-14,16-17,20-21,29H,6-12,15,18-19H2,1-5H3,(H,36,40)(H,35,37,38)
InChIKey	YOPFSMKGCRQYKO-UHFFFAOYSA-N
XLogP	8.62
TPSA	99.53 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-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-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661442) is 7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-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-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-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-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCCC)nn32)cc1OCC.

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

The InChIKey is YOPFSMKGCRQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrN5O4S/c1-6-10-12-15-18-43-30-24(34)20-23(21-27(30)42-9-4)29-28(31(40)36-25-16-13-14-17-26(25)41-8-3)22(5)35-32-37-33(38-39(29)32)44-19-11-7-2/h13-14,16-17,20-21,29H,6-12,15,18-19H2,1-5H3,(H,36,40)(H,35,37,38).

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

7-(3-bromo-5-ethoxy-4-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 686.72 g/mol, XLogP of 8.62, 17 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-hexoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).