(7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H29N5O3S — CID 136810931

About (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136810931) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136810931
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn2[C@@H]1c1ccccc1C
• InChI: InChI=1S/C30H29N5O3S/c1-18-13-15-21(16-14-18)24(36)17-39-30-33-29-31-20(3)26(28(37)32-23-11-7-8-12-25(23)38-4)27(35(29)34-30)22-10-6-5-9-19(22)2/h5-16,27H,17H2,1-4H3,(H,32,37)(H,31,33,34)/t27-/m1/s1
• InChIKey: YGZWHXQVMFAALJ-HHHXNRCGSA-N
• XLogP: 5.81
• TPSA: 98.14 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	539.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136810931) is (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn2[C@@H]1c1ccccc1C.

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

The InChIKey is YGZWHXQVMFAALJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-18-13-15-21(16-14-18)24(36)17-39-30-33-29-31-20(3)26(28(37)32-23-11-7-8-12-25(23)38-4)27(35(29)34-30)22-10-6-5-9-19(22)2/h5-16,27H,17H2,1-4H3,(H,32,37)(H,31,33,34)/t27-/m1/s1.

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

(7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136810931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).