1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H25N5O4 — CID 50946556

About 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 50946556) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 50946556
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H25N5O4/c1-15-12-19(23-21(22-15)26-8-10-28-11-9-26)24-4-6-25(7-5-24)20(27)16-2-3-17-18(13-16)30-14-29-17/h2-3,12-13H,4-11,14H2,1H3
• InChIKey: NFLPODUULYRUKI-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 50946556) is 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc(N2CCOCC2)n1.

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

The InChIKey is NFLPODUULYRUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-15-12-19(23-21(22-15)26-8-10-28-11-9-26)24-4-6-25(7-5-24)20(27)16-2-3-17-18(13-16)30-14-29-17/h2-3,12-13H,4-11,14H2,1H3.

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

1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 411.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 50946556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).