2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H39N5O3S — CID 135661963

About 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661963) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661963
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OC(C)C)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C30H39N5O3S/c1-8-10-16-39-30-33-29-31-21(7)26(28(36)32-23-13-11-12-19(5)20(23)6)27(35(29)34-30)22-14-15-24(38-18(3)4)25(17-22)37-9-2/h11-15,17-18,27H,8-10,16H2,1-7H3,(H,32,36)(H,31,33,34)
• InChIKey: VZXMBKATCZAVJL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• 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 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661963) is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OC(C)C)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is VZXMBKATCZAVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-8-10-16-39-30-33-29-31-21(7)26(28(36)32-23-13-11-12-19(5)20(23)6)27(35(29)34-30)22-14-15-24(38-18(3)4)25(17-22)37-9-2/h11-15,17-18,27H,8-10,16H2,1-7H3,(H,32,36)(H,31,33,34).

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-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, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).