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

C31H33N5O3S — CID 135416475

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

7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416475) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135416475
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)c(OC)c1
• InChI: InChI=1S/C31H33N5O3S/c1-18-8-7-9-22(15-18)17-40-31-34-30-32-21(4)27(29(37)33-25-13-10-19(2)14-20(25)3)28(36(30)35-31)24-12-11-23(38-5)16-26(24)39-6/h7-16,28H,17H2,1-6H3,(H,33,37)(H,32,34,35)
• InChIKey: PNBDTOPIBULWFF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416475) is 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)c(OC)c1.

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

The InChIKey is PNBDTOPIBULWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-18-8-7-9-22(15-18)17-40-31-34-30-32-21(4)27(29(37)33-25-13-10-19(2)14-20(25)3)28(36(30)35-31)24-12-11-23(38-5)16-26(24)39-6/h7-16,28H,17H2,1-6H3,(H,33,37)(H,32,34,35).

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

7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).