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

C29H32ClN5O5S — CID 135664687

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-ethoxyphenoxy]-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-ethoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 135664687) has the molecular formula C29H32ClN5O5S and a molecular weight of 598.13 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-ethoxyphenoxy]-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-ethoxyphenoxy]-1-morpholin-4-ylethanone
• PubChem CID: 135664687
• Molecular Formula: C29H32ClN5O5S
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.18
• 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-ethoxyphenoxy]-1-morpholin-4-ylethanone
• SMILES: CCOc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C29H32ClN5O5S/c1-4-39-24-15-20(9-10-23(24)40-16-25(37)34-11-13-38-14-12-34)27-26(19(3)36)18(2)31-28-32-29(33-35(27)28)41-17-21-7-5-6-8-22(21)30/h5-10,15,27H,4,11-14,16-17H2,1-3H3,(H,31,32,33)
• InChIKey: BSPMUDREQKRTNY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	4.74
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-ethoxyphenoxy]-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-ethoxyphenoxy]-1-morpholin-4-ylethanone (CID 135664687) 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-ethoxyphenoxy]-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-ethoxyphenoxy]-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-ethoxyphenoxy]-1-morpholin-4-ylethanone is CCOc1cc(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-ethoxyphenoxy]-1-morpholin-4-ylethanone?

The InChIKey is BSPMUDREQKRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5S/c1-4-39-24-15-20(9-10-23(24)40-16-25(37)34-11-13-38-14-12-34)27-26(19(3)36)18(2)31-28-32-29(33-35(27)28)41-17-21-7-5-6-8-22(21)30/h5-10,15,27H,4,11-14,16-17H2,1-3H3,(H,31,32,33).

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-ethoxyphenoxy]-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-ethoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 598.13 g/mol, XLogP of 4.74, 10 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-ethoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 135664687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).