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

C29H35ClN4O4 — CID 11387122

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

6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 11387122) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 11387122
• Molecular Formula: C29H35ClN4O4
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.23
• IUPAC Name: 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(Cl)c1OC
• InChI: InChI=1S/C29H35ClN4O4/c1-5-20-13-19(14-23(30)26(20)37-4)10-11-29(21-8-6-7-9-21)16-24(35)22(27(36)38-29)15-25-32-28-31-17(2)12-18(3)34(28)33-25/h12-14,21-22H,5-11,15-16H2,1-4H3
• InChIKey: ZMMKDQGSBLOQLL-UHFFFAOYSA-N
• XLogP: 5.20
• 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	539.08
LogP ≤ 5	5.20
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-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 11387122) is 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-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-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(Cl)c1OC.

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

The InChIKey is ZMMKDQGSBLOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-5-20-13-19(14-23(30)26(20)37-4)10-11-29(21-8-6-7-9-21)16-24(35)22(27(36)38-29)15-25-32-28-31-17(2)12-18(3)34(28)33-25/h12-14,21-22H,5-11,15-16H2,1-4H3.

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

6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 539.08 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-5-ethyl-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 11387122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).