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

C31H31N7O6 — CID 22488523

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 22488523) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 22488523
• Molecular Formula: C31H31N7O6
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: Cc1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/C31H31N7O6/c1-20-10-28(35-31(34-20)37-7-6-32-17-37)38-9-8-36(30(40)13-21-2-4-24-26(11-21)43-18-41-24)16-23(38)14-29(39)33-15-22-3-5-25-27(12-22)44-19-42-25/h2-7,10-12,17,23H,8-9,13-16,18-19H2,1H3,(H,33,39)
• InChIKey: NQINFVNBUFDHHE-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 22488523) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is Cc1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.

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

The InChIKey is NQINFVNBUFDHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O6/c1-20-10-28(35-31(34-20)37-7-6-32-17-37)38-9-8-36(30(40)13-21-2-4-24-26(11-21)43-18-41-24)16-23(38)14-29(39)33-15-22-3-5-25-27(12-22)44-19-42-25/h2-7,10-12,17,23H,8-9,13-16,18-19H2,1H3,(H,33,39).

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 597.63 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 22488523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).