ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate

C9H11N5O4 — CID 123865401

IUPACethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4/c1-2-18-7(15)5-14-4-6(3-11-13-10)8(16)12-9(14)17/h4H,2-3,5H2,1H3,(H,12,16,17)
InChIKeyWHOKCZNOHKFIAI-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.09
Rot. Bonds5

About ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate

ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 123865401) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID123865401
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Nameethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4/c1-2-18-7(15)5-14-4-6(3-11-13-10)8(16)12-9(14)17/h4H,2-3,5H2,1H3,(H,12,16,17)
InChIKeyWHOKCZNOHKFIAI-UHFFFAOYSA-N
XLogP-0.09
TPSA129.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate (CID 123865401) is ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(CN=[N+]=[N-])c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is WHOKCZNOHKFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-2-18-7(15)5-14-4-6(3-11-13-10)8(16)12-9(14)17/h4H,2-3,5H2,1H3,(H,12,16,17).
What are the key properties of ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 253.22 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(azidomethyl)-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 123865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).