6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione

C25H27ClN4O5S — CID 90764506

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione (PubChem CID 90764506) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione
• PubChem CID: 90764506
• Molecular Formula: C25H27ClN4O5S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.14
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncccn4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H27ClN4O5S/c1-33-19-13-20(34-2)17(26)12-15(19)8-9-25(16-6-3-4-7-16)14-18(31)21(22(32)35-25)36-24-28-23-27-10-5-11-30(23)29-24/h5,10-13,16,21H,3-4,6-9,14H2,1-2H3
• InChIKey: XQHPAWPJIRMDQT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione (CID 90764506) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncccn4n3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione?

The InChIKey is XQHPAWPJIRMDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-33-19-13-20(34-2)17(26)12-15(19)8-9-25(16-6-3-4-7-16)14-18(31)21(22(32)35-25)36-24-28-23-27-10-5-11-30(23)29-24/h5,10-13,16,21H,3-4,6-9,14H2,1-2H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione has a molecular weight of 531.03 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 90764506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).