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

C27H30ClN3O5 — CID 11283653

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (PubChem CID 11283653) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• PubChem CID: 11283653
• Molecular Formula: C27H30ClN3O5
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.19
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3cn4cccnc4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H30ClN3O5/c1-34-23-14-24(35-2)21(28)12-17(23)8-9-27(18-6-3-4-7-18)15-22(32)20(25(33)36-27)13-19-16-31-11-5-10-29-26(31)30-19/h5,10-12,14,16,18,20H,3-4,6-9,13,15H2,1-2H3
• InChIKey: QBZHMVZEGGEEEH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.64
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-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (CID 11283653) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3cn4cccnc4n3)C(=O)O2)cc1Cl.

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

The InChIKey is QBZHMVZEGGEEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-34-23-14-24(35-2)21(28)12-17(23)8-9-27(18-6-3-4-7-18)15-22(32)20(25(33)36-27)13-19-16-31-11-5-10-29-26(31)30-19/h5,10-12,14,16,18,20H,3-4,6-9,13,15H2,1-2H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione has a molecular weight of 512.01 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is sourced from PubChem (CID 11283653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).