N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30FN5O2S — CID 135792697

About N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792697) has the molecular formula C30H30FN5O2S and a molecular weight of 543.67 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792697
• Molecular Formula: C30H30FN5O2S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C30H30FN5O2S/c1-5-38-23-13-11-21(12-14-23)27-26(28(37)33-25-15-10-18(2)16-19(25)3)20(4)32-29-34-30(35-36(27)29)39-17-22-8-6-7-9-24(22)31/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: YYIQURYLNLFRKA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792697) is N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

What is the InChIKey of N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is YYIQURYLNLFRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2S/c1-5-38-23-13-11-21(12-14-23)27-26(28(37)33-25-15-10-18(2)16-19(25)3)20(4)32-29-34-30(35-36(27)29)39-17-22-8-6-7-9-24(22)31/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35).

What are the key properties of N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).