(7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N5O4S — CID 136688499

About (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136688499) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136688499
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3[C@@H]2c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C29H29N5O4S/c1-18-24(27(35)31-20-13-15-21(36-2)16-14-20)25(22-11-8-12-23(37-3)26(22)38-4)34-28(30-18)32-29(33-34)39-17-19-9-6-5-7-10-19/h5-16,25H,17H2,1-4H3,(H,31,35)(H,30,32,33)/t25-/m1/s1
• InChIKey: ZJDKOVVRKJMUIA-RUZDIDTESA-N
• XLogP: 5.52
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136688499) is (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3[C@@H]2c2cccc(OC)c2OC)cc1.

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

The InChIKey is ZJDKOVVRKJMUIA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18-24(27(35)31-20-13-15-21(36-2)16-14-20)25(22-11-8-12-23(37-3)26(22)38-4)34-28(30-18)32-29(33-34)39-17-19-9-6-5-7-10-19/h5-16,25H,17H2,1-4H3,(H,31,35)(H,30,32,33)/t25-/m1/s1.

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

(7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-benzylsulfanyl-7-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).