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

C29H27BrClN5O2S — CID 135663313

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

7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663313) has the molecular formula C29H27BrClN5O2S and a molecular weight of 624.99 g/mol. Its IUPAC name is 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663313
• Molecular Formula: C29H27BrClN5O2S
• Molecular Weight: 624.99 g/mol
• Exact Mass: 623.08
• IUPAC Name: 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1Br
• InChI: InChI=1S/C29H27BrClN5O2S/c1-16-8-7-11-23(17(16)2)33-27(37)25-18(3)32-28-34-29(39-15-20-9-5-6-10-22(20)31)35-36(28)26(25)19-12-13-24(38-4)21(30)14-19/h5-14,26H,15H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: ILVYRBDQWYMMCR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663313) is 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1Br.

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

The InChIKey is ILVYRBDQWYMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O2S/c1-16-8-7-11-23(17(16)2)33-27(37)25-18(3)32-28-34-29(39-15-20-9-5-6-10-22(20)31)35-36(28)26(25)19-12-13-24(38-4)21(30)14-19/h5-14,26H,15H2,1-4H3,(H,33,37)(H,32,34,35).

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

7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 624.99 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).