3-(2-azidoethyl)pyrimidin-4-one

C6H7N5O — CID 63769905

IUPAC3-(2-azidoethyl)pyrimidin-4-one
SMILES[N-]=[N+]=NCCn1cnccc1=O
InChIInChI=1S/C6H7N5O/c7-10-9-3-4-11-5-8-2-1-6(11)12/h1-2,5H,3-4H2
InChIKeyKCBNXXGQMVUUGT-UHFFFAOYSA-N
MW165.16 g/mol
LogP0.55
Rot. Bonds3

About 3-(2-azidoethyl)pyrimidin-4-one

3-(2-azidoethyl)pyrimidin-4-one (PubChem CID 63769905) has the molecular formula C6H7N5O and a molecular weight of 165.16 g/mol. Its IUPAC name is 3-(2-azidoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-azidoethyl)pyrimidin-4-one
PubChem CID63769905
Molecular FormulaC6H7N5O
Molecular Weight165.16 g/mol
Exact Mass165.07
IUPAC Name3-(2-azidoethyl)pyrimidin-4-one
SMILES[N-]=[N+]=NCCn1cnccc1=O
InChIInChI=1S/C6H7N5O/c7-10-9-3-4-11-5-8-2-1-6(11)12/h1-2,5H,3-4H2
InChIKeyKCBNXXGQMVUUGT-UHFFFAOYSA-N
XLogP0.55
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
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 3-(2-azidoethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-azidoethyl)pyrimidin-4-one (CID 63769905) is 3-(2-azidoethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-azidoethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-azidoethyl)pyrimidin-4-one is [N-]=[N+]=NCCn1cnccc1=O.
What is the InChIKey of 3-(2-azidoethyl)pyrimidin-4-one?
The InChIKey is KCBNXXGQMVUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O/c7-10-9-3-4-11-5-8-2-1-6(11)12/h1-2,5H,3-4H2.
What are the key properties of 3-(2-azidoethyl)pyrimidin-4-one?
3-(2-azidoethyl)pyrimidin-4-one has a molecular weight of 165.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)pyrimidin-4-one is sourced from PubChem (CID 63769905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).