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

C26H29ClN4O4 — CID 11375400

About 6-[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 11375400) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 11375400
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: 6-[2-(3-chloro-4-hydroxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(O)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C26H29ClN4O4/c1-15-11-16(2)31-25(28-15)29-23(30-31)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(32)20(27)12-17/h7-8,11-12,18-19,32H,3-6,9-10,13-14H2,1-2H3
• InChIKey: ZGEUNEZAQUNKJH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	4.34
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 6-[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 11375400) is 6-[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)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-4-hydroxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(O)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1.

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

What are the key properties of 6-[2-(3-chloro-4-hydroxyphenyl)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-4-hydroxyphenyl)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 497.00 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-hydroxyphenyl)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 11375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).