[2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate

C24H22ClN5O7 — CID 134881023

About [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate

[2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate (PubChem CID 134881023) has the molecular formula C24H22ClN5O7 and a molecular weight of 527.92 g/mol. Its IUPAC name is [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate.

Molecular Properties

• Compound Name: [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate
• PubChem CID: 134881023
• Molecular Formula: C24H22ClN5O7
• Molecular Weight: 527.92 g/mol
• Exact Mass: 527.12
• IUPAC Name: [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate
• SMILES: [N-]=[N+]=NC(CCl)c1cn(COC(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H22ClN5O7/c25-11-20(28-29-26)19-12-30(24(34)27-21(19)31)15-37-18(13-35-22(32)16-7-3-1-4-8-16)14-36-23(33)17-9-5-2-6-10-17/h1-10,12,18,20H,11,13-15H2,(H,27,31,34)
• InChIKey: XNRBRWGPVXWYTC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 165.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate?

The IUPAC name of [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate (CID 134881023) is [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate.

What is the SMILES notation for [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate?

The canonical SMILES for [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate is [N-]=[N+]=NC(CCl)c1cn(COC(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate?

The InChIKey is XNRBRWGPVXWYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O7/c25-11-20(28-29-26)19-12-30(24(34)27-21(19)31)15-37-18(13-35-22(32)16-7-3-1-4-8-16)14-36-23(33)17-9-5-2-6-10-17/h1-10,12,18,20H,11,13-15H2,(H,27,31,34).

What are the key properties of [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate?

[2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate has a molecular weight of 527.92 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate is sourced from PubChem (CID 134881023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).