2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C27H34ClN7O3 — CID 22487579

About 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 22487579) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• PubChem CID: 22487579
• Molecular Formula: C27H34ClN7O3
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• SMILES: CCCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C27H34ClN7O3/c1-2-3-9-33-11-12-35(25-17-24(28)31-27(32-25)34-10-8-29-19-34)21(18-33)16-26(36)30-7-6-20-4-5-22-23(15-20)38-14-13-37-22/h4-5,8,10,15,17,19,21H,2-3,6-7,9,11-14,16,18H2,1H3,(H,30,36)
• InChIKey: IJVBFEDERNQTIG-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The IUPAC name of 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 22487579) is 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

What is the SMILES notation for 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The canonical SMILES for 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CCCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The InChIKey is IJVBFEDERNQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O3/c1-2-3-9-33-11-12-35(25-17-24(28)31-27(32-25)34-10-8-29-19-34)21(18-33)16-26(36)30-7-6-20-4-5-22-23(15-20)38-14-13-37-22/h4-5,8,10,15,17,19,21H,2-3,6-7,9,11-14,16,18H2,1H3,(H,30,36).

What are the key properties of 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 540.07 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 22487579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).