2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H22N6O3 — CID 122337733

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122337733) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 122337733
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1nc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc(-n2cccn2)n1
• InChI: InChI=1S/C21H22N6O3/c1-15-23-19(13-20(24-15)27-8-4-7-22-27)25-9-11-26(12-10-25)21(28)18-14-29-16-5-2-3-6-17(16)30-18/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: FNSSULVHNLOMDK-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122337733) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc(-n2cccn2)n1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

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

What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).