1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

C23H28N6O2 — CID 122337970

About 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 122337970) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
• PubChem CID: 122337970
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
• SMILES: Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccccc4C)CC3)nc(C)n2)n1
• InChI: InChI=1S/C23H28N6O2/c1-16-7-5-6-8-20(16)31-15-23(30)28-11-9-27(10-12-28)21-14-22(25-19(4)24-21)29-18(3)13-17(2)26-29/h5-8,13-14H,9-12,15H2,1-4H3
• InChIKey: ZQFRMSBPHJGRMN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?

The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 122337970) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

What is the SMILES notation for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?

The canonical SMILES for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccccc4C)CC3)nc(C)n2)n1.

What is the InChIKey of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?

The InChIKey is ZQFRMSBPHJGRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-7-5-6-8-20(16)31-15-23(30)28-11-9-27(10-12-28)21-14-22(25-19(4)24-21)29-18(3)13-17(2)26-29/h5-8,13-14H,9-12,15H2,1-4H3.

What are the key properties of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 420.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 122337970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).