2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C29H27ClN4O2 — CID 45247230

About 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 45247230) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
• PubChem CID: 45247230
• Molecular Formula: C29H27ClN4O2
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
• SMILES: Cc1cc(Cl)ccc1OCC(=O)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
• InChI: InChI=1S/C29H27ClN4O2/c1-20-16-24(30)9-10-26(20)36-19-27(35)34-15-5-8-23(18-34)28-25(21-6-3-2-4-7-21)17-32-29(33-28)22-11-13-31-14-12-22/h2-4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1H3
• InChIKey: YTUAQEUSSLVTJS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?

The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 45247230) is 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.

What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?

The InChIKey is YTUAQEUSSLVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-20-16-24(30)9-10-26(20)36-19-27(35)34-15-5-8-23(18-34)28-25(21-6-3-2-4-7-21)17-32-29(33-28)22-11-13-31-14-12-22/h2-4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1H3.

What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?

2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 499.01 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45247230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).