[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate

C25H24BrN5O6 — CID 11813808

IUPAC[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate
SMILES[N-]=[N+]=NC(CBr)c1cn(CCC(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24BrN5O6/c26-13-21(29-30-27)20-14-31(25(35)28-22(20)32)12-11-17(15-36-23(33)18-7-3-1-4-8-18)16-37-24(34)19-9-5-2-6-10-19/h1-10,14,17,21H,11-13,15-16H2,(H,28,32,35)
InChIKeyQFGWVPWKVYHVIO-UHFFFAOYSA-N
MW570.40 g/mol
LogP4.00
Rot. Bonds12

About [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate

[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate (PubChem CID 11813808) has the molecular formula C25H24BrN5O6 and a molecular weight of 570.40 g/mol. Its IUPAC name is [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate.

Molecular Properties

Compound Name[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate
PubChem CID11813808
Molecular FormulaC25H24BrN5O6
Molecular Weight570.40 g/mol
Exact Mass569.09
IUPAC Name[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate
SMILES[N-]=[N+]=NC(CBr)c1cn(CCC(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24BrN5O6/c26-13-21(29-30-27)20-14-31(25(35)28-22(20)32)12-11-17(15-36-23(33)18-7-3-1-4-8-18)16-37-24(34)19-9-5-2-6-10-19/h1-10,14,17,21H,11-13,15-16H2,(H,28,32,35)
InChIKeyQFGWVPWKVYHVIO-UHFFFAOYSA-N
XLogP4.00
TPSA156.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate?
The IUPAC name of [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate (CID 11813808) is [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate.
What is the SMILES notation for [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate?
The canonical SMILES for [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate is [N-]=[N+]=NC(CBr)c1cn(CCC(COC(=O)c2ccccc2)COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate?
The InChIKey is QFGWVPWKVYHVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O6/c26-13-21(29-30-27)20-14-31(25(35)28-22(20)32)12-11-17(15-36-23(33)18-7-3-1-4-8-18)16-37-24(34)19-9-5-2-6-10-19/h1-10,14,17,21H,11-13,15-16H2,(H,28,32,35).
What are the key properties of [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate?
[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate has a molecular weight of 570.40 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate is sourced from PubChem (CID 11813808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).