2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

C31H33N7O5 — CID 22487671

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 22487671) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• PubChem CID: 22487671
• Molecular Formula: C31H33N7O5
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• SMILES: Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/C31H33N7O5/c1-21-12-29(35-31(34-21)37-7-6-32-19-37)38-9-8-36(17-23-3-5-26-28(14-23)43-20-42-26)18-24(38)15-30(39)33-16-22-2-4-25-27(13-22)41-11-10-40-25/h2-7,12-14,19,24H,8-11,15-18,20H2,1H3,(H,33,39)
• InChIKey: RYZXARVRWRFKDY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 22487671) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

The InChIKey is RYZXARVRWRFKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-21-12-29(35-31(34-21)37-7-6-32-19-37)38-9-8-36(17-23-3-5-26-28(14-23)43-20-42-26)18-24(38)15-30(39)33-16-22-2-4-25-27(13-22)41-11-10-40-25/h2-7,12-14,19,24H,8-11,15-18,20H2,1H3,(H,33,39).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 583.65 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 22487671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).