2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

C28H30ClN5O5S — CID 135663919

About 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 135663919) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
• PubChem CID: 135663919
• Molecular Formula: C28H30ClN5O5S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.17
• IUPAC Name: 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
• SMILES: COc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C28H30ClN5O5S/c1-17-25(18(2)35)26(34-27(30-17)31-28(32-34)40-16-20-6-4-5-7-21(20)29)19-8-9-22(23(14-19)37-3)39-15-24(36)33-10-12-38-13-11-33/h4-9,14,26H,10-13,15-16H2,1-3H3,(H,30,31,32)
• InChIKey: POFLPUWHBQIXTE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 135663919) is 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The InChIKey is POFLPUWHBQIXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c1-17-25(18(2)35)26(34-27(30-17)31-28(32-34)40-16-20-6-4-5-7-21(20)29)19-8-9-22(23(14-19)37-3)39-15-24(36)33-10-12-38-13-11-33/h4-9,14,26H,10-13,15-16H2,1-3H3,(H,30,31,32).

What are the key properties of 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 584.10 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-acetyl-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 135663919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).