6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

C28H32Cl2N4O4 — CID 11444352

About 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 11444352) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 11444352
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: CCOc1c(Cl)cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H32Cl2N4O4/c1-4-37-25-21(29)12-18(13-22(25)30)9-10-28(19-7-5-6-8-19)15-23(35)20(26(36)38-28)14-24-32-27-31-16(2)11-17(3)34(27)33-24/h11-13,19-20H,4-10,14-15H2,1-3H3
• InChIKey: BXNOTAJEGCFHLX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 11444352) is 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is CCOc1c(Cl)cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is BXNOTAJEGCFHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-4-37-25-21(29)12-18(13-22(25)30)9-10-28(19-7-5-6-8-19)15-23(35)20(26(36)38-28)14-24-32-27-31-16(2)11-17(3)34(27)33-24/h11-13,19-20H,4-10,14-15H2,1-3H3.

What are the key properties of 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 559.49 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-(3,5-dichloro-4-ethoxyphenyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 11444352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).