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

C26H29ClN4O4 — CID 11317965

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 11317965) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)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-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 11317965
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)ccc1O
• InChI: InChI=1S/C26H29ClN4O4/c1-2-17-11-16(7-8-21(17)32)9-10-26(18-5-3-4-6-18)13-22(33)20(24(34)35-26)12-23-29-25-28-14-19(27)15-31(25)30-23/h7-8,11,14-15,18,20,32H,2-6,9-10,12-13H2,1H3
• InChIKey: GMVBXTKSFUHTAM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)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-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 11317965) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)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-(3-ethyl-4-hydroxyphenyl)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-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)ccc1O.

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

The InChIKey is GMVBXTKSFUHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-2-17-11-16(7-8-21(17)32)9-10-26(18-5-3-4-6-18)13-22(33)20(24(34)35-26)12-23-29-25-28-14-19(27)15-31(25)30-23/h7-8,11,14-15,18,20,32H,2-6,9-10,12-13H2,1H3.

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 497.00 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-ethyl-4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11317965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).