2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C8H9N5O2 — CID 136627250

IUPAC2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILES[N-]=[N+]=NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H9N5O2/c9-13-10-3-7-11-6-1-2-15-4-5(6)8(14)12-7/h1-4H2,(H,11,12,14)
InChIKeyQUVVEUNHYCNJLK-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.65
Rot. Bonds2

About 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627250) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627250
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILES[N-]=[N+]=NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H9N5O2/c9-13-10-3-7-11-6-1-2-15-4-5(6)8(14)12-7/h1-4H2,(H,11,12,14)
InChIKeyQUVVEUNHYCNJLK-UHFFFAOYSA-N
XLogP0.65
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627250) is 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is [N-]=[N+]=NCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is QUVVEUNHYCNJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c9-13-10-3-7-11-6-1-2-15-4-5(6)8(14)12-7/h1-4H2,(H,11,12,14).
What are the key properties of 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 207.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).