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

C30H30ClN7O5 — CID 22488591

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

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 22488591) has the molecular formula C30H30ClN7O5 and a molecular weight of 604.07 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• PubChem CID: 22488591
• Molecular Formula: C30H30ClN7O5
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
• SMILES: O=C(CC1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)COc1ccccc1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H30ClN7O5/c31-26-16-27(35-30(34-26)37-9-8-32-20-37)36-10-11-38(29(40)19-43-23-4-2-1-3-5-23)22(18-36)15-28(39)33-17-21-6-7-24-25(14-21)42-13-12-41-24/h1-9,14,16,20,22H,10-13,15,17-19H2,(H,33,39)
• InChIKey: QSDRDCWRGWCWKK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 22488591) is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is O=C(CC1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)COc1ccccc1)NCc1ccc2c(c1)OCCO2.

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

The InChIKey is QSDRDCWRGWCWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O5/c31-26-16-27(35-30(34-26)37-9-8-32-20-37)36-10-11-38(29(40)19-43-23-4-2-1-3-5-23)22(18-36)15-28(39)33-17-21-6-7-24-25(14-21)42-13-12-41-24/h1-9,14,16,20,22H,10-13,15,17-19H2,(H,33,39).

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

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 604.07 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 22488591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).