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

C26H29ClN4O5 — CID 91281765

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91281765) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 91281765
• Molecular Formula: C26H29ClN4O5
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.18
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(OC)c1
• InChI: InChI=1S/C26H29ClN4O5/c1-34-19-8-7-16(22(11-19)35-2)9-10-26(17-5-3-4-6-17)13-21(32)20(24(33)36-26)12-23-29-25-28-14-18(27)15-31(25)30-23/h7-8,11,14-15,17,20H,3-6,9-10,12-13H2,1-2H3
• InChIKey: RIAHPRMXYUZBHG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 104.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione (CID 91281765) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione.

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

The canonical SMILES for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(OC)c1.

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

The InChIKey is RIAHPRMXYUZBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-34-19-8-7-16(22(11-19)35-2)9-10-26(17-5-3-4-6-17)13-21(32)20(24(33)36-26)12-23-29-25-28-14-18(27)15-31(25)30-23/h7-8,11,14-15,17,20H,3-6,9-10,12-13H2,1-2H3.

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 512.99 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91281765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).