3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one

C8H11N5O2 — CID 79374819

IUPAC3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCN=[N+]=[N-]
InChIInChI=1S/C8H11N5O2/c1-6-5-7(14)13(4-3-10-12-9)8(11-6)15-2/h5H,3-4H2,1-2H3
InChIKeyZVZNDUIEOZLMAX-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.87
Rot. Bonds4

About 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one

3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374819) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374819
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCN=[N+]=[N-]
InChIInChI=1S/C8H11N5O2/c1-6-5-7(14)13(4-3-10-12-9)8(11-6)15-2/h5H,3-4H2,1-2H3
InChIKeyZVZNDUIEOZLMAX-UHFFFAOYSA-N
XLogP0.87
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one (CID 79374819) is 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CCN=[N+]=[N-].
What is the InChIKey of 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is ZVZNDUIEOZLMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c1-6-5-7(14)13(4-3-10-12-9)8(11-6)15-2/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one?
3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 209.21 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).