1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H22N6O3 — CID 122349769

About 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122349769) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122349769
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
• InChI: InChI=1S/C22H22N6O3/c1-15-24-20(26-19-4-2-3-7-23-19)13-21(25-15)27-8-10-28(11-9-27)22(29)16-5-6-17-18(12-16)31-14-30-17/h2-7,12-13H,8-11,14H2,1H3,(H,23,24,25,26)
• InChIKey: XELJWZDBQKBWQW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122349769) is 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is XELJWZDBQKBWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15-24-20(26-19-4-2-3-7-23-19)13-21(25-15)27-8-10-28(11-9-27)22(29)16-5-6-17-18(12-16)31-14-30-17/h2-7,12-13H,8-11,14H2,1H3,(H,23,24,25,26).

What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122349769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).