N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H39N5O3S — CID 135660337

About N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660337) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660337
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc1OC
• InChI: InChI=1S/C30H39N5O3S/c1-7-9-10-11-17-38-24-16-15-22(18-25(24)37-6)27-26(28(36)32-23-14-12-13-19(3)20(23)4)21(5)31-29-33-30(39-8-2)34-35(27)29/h12-16,18,27H,7-11,17H2,1-6H3,(H,32,36)(H,31,33,34)
• InChIKey: VINUICBSNPASLK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660337) is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCC)nn32)cc1OC.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VINUICBSNPASLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-7-9-10-11-17-38-24-16-15-22(18-25(24)37-6)27-26(28(36)32-23-14-12-13-19(3)20(23)4)21(5)31-29-33-30(39-8-2)34-35(27)29/h12-16,18,27H,7-11,17H2,1-6H3,(H,32,36)(H,31,33,34).

What are the key properties of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).