2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide

C21H22BrN7O6 — CID 168959659

About 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide

2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide (PubChem CID 168959659) has the molecular formula C21H22BrN7O6 and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide
• PubChem CID: 168959659
• Molecular Formula: C21H22BrN7O6
• Molecular Weight: 548.35 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide
• SMILES: NC(=O)CONc1ccc(-c2cn(C3C[C@@H](n4cc(/C=C/Br)c(=O)[nH]c4=O)O[C@H]3CO)nn2)cc1
• InChI: InChI=1S/C21H22BrN7O6/c22-6-5-13-8-28(21(33)24-20(13)32)19-7-16(17(10-30)35-19)29-9-15(25-27-29)12-1-3-14(4-2-12)26-34-11-18(23)31/h1-6,8-9,16-17,19,26,30H,7,10-11H2,(H2,23,31)(H,24,32,33)/b6-5+/t16?,17-,19-/m0/s1
• InChIKey: PXADIJCNHXETNI-RKGJMVNFSA-N
• XLogP: 0.51
• TPSA: 179.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.35
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide?

The IUPAC name of 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide (CID 168959659) is 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide.

What is the SMILES notation for 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide?

The canonical SMILES for 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide is NC(=O)CONc1ccc(-c2cn(C3C[C@@H](n4cc(/C=C/Br)c(=O)[nH]c4=O)O[C@H]3CO)nn2)cc1.

What is the InChIKey of 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide?

The InChIKey is PXADIJCNHXETNI-RKGJMVNFSA-N. The full InChI is InChI=1S/C21H22BrN7O6/c22-6-5-13-8-28(21(33)24-20(13)32)19-7-16(17(10-30)35-19)29-9-15(25-27-29)12-1-3-14(4-2-12)26-34-11-18(23)31/h1-6,8-9,16-17,19,26,30H,7,10-11H2,(H2,23,31)(H,24,32,33)/b6-5+/t16?,17-,19-/m0/s1.

What are the key properties of 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide?

2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide has a molecular weight of 548.35 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]anilino]oxyacetamide is sourced from PubChem (CID 168959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).