5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one

C8H9N5O — CID 170484730

IUPAC5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H9N5O/c9-13-12-4-2-1-3-7-5-10-6-11-8(7)14/h1,3,5-6H,2,4H2,(H,10,11,14)
InChIKeyJSBUJDFZCRKEGX-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.48
Rot. Bonds4

About 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one

5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one (PubChem CID 170484730) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one
PubChem CID170484730
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H9N5O/c9-13-12-4-2-1-3-7-5-10-6-11-8(7)14/h1,3,5-6H,2,4H2,(H,10,11,14)
InChIKeyJSBUJDFZCRKEGX-UHFFFAOYSA-N
XLogP1.48
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one (CID 170484730) is 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one is [N-]=[N+]=NCCC=Cc1cnc[nH]c1=O.
What is the InChIKey of 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one?
The InChIKey is JSBUJDFZCRKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c9-13-12-4-2-1-3-7-5-10-6-11-8(7)14/h1,3,5-6H,2,4H2,(H,10,11,14).
What are the key properties of 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one?
5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one has a molecular weight of 191.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azidobut-1-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170484730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).