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

C30H31N5O2S2 — CID 136720210

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

(7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720210) has the molecular formula C30H31N5O2S2 and a molecular weight of 557.75 g/mol. Its IUPAC name is (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720210
• Molecular Formula: C30H31N5O2S2
• Molecular Weight: 557.75 g/mol
• Exact Mass: 557.19
• IUPAC Name: (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3[C@@H]2c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C30H31N5O2S2/c1-18-6-7-22(19(2)16-18)17-39-30-33-29-31-20(3)26(28(36)32-23-10-12-24(37-4)13-11-23)27(35(29)34-30)21-8-14-25(38-5)15-9-21/h6-16,27H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t27-/m1/s1
• InChIKey: VONKQYOWPDCFQO-HHHXNRCGSA-N
• XLogP: 6.85
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720210) is (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3[C@@H]2c2ccc(SC)cc2)cc1.

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

The InChIKey is VONKQYOWPDCFQO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31N5O2S2/c1-18-6-7-22(19(2)16-18)17-39-30-33-29-31-20(3)26(28(36)32-23-10-12-24(37-4)13-11-23)27(35(29)34-30)21-8-14-25(38-5)15-9-21/h6-16,27H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t27-/m1/s1.

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

(7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 557.75 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).