2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H22N6O3 — CID 122344810

About 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122344810) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 122344810
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: Cc1ccn(-c2cc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)ncn2)n1
• InChI: InChI=1S/C21H22N6O3/c1-15-4-5-27(24-15)20-12-19(22-13-23-20)25-6-8-26(9-7-25)21(28)11-16-2-3-17-18(10-16)30-14-29-17/h2-5,10,12-13H,6-9,11,14H2,1H3
• InChIKey: GVASEKQPFVARAL-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122344810) is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccn(-c2cc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)ncn2)n1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is GVASEKQPFVARAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-15-4-5-27(24-15)20-12-19(22-13-23-20)25-6-8-26(9-7-25)21(28)11-16-2-3-17-18(10-16)30-14-29-17/h2-5,10,12-13H,6-9,11,14H2,1H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 406.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122344810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).