1-(2-azidoethyl)-4-methylpyrimidin-2-one

C7H9N5O — CID 130485266

IUPAC1-(2-azidoethyl)-4-methylpyrimidin-2-one
SMILESCc1ccn(CCN=[N+]=[N-])c(=O)n1
InChIInChI=1S/C7H9N5O/c1-6-2-4-12(7(13)10-6)5-3-9-11-8/h2,4H,3,5H2,1H3
InChIKeyANBUTCDOYGMXAK-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.86
Rot. Bonds3

About 1-(2-azidoethyl)-4-methylpyrimidin-2-one

1-(2-azidoethyl)-4-methylpyrimidin-2-one (PubChem CID 130485266) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-(2-azidoethyl)-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-(2-azidoethyl)-4-methylpyrimidin-2-one
PubChem CID130485266
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name1-(2-azidoethyl)-4-methylpyrimidin-2-one
SMILESCc1ccn(CCN=[N+]=[N-])c(=O)n1
InChIInChI=1S/C7H9N5O/c1-6-2-4-12(7(13)10-6)5-3-9-11-8/h2,4H,3,5H2,1H3
InChIKeyANBUTCDOYGMXAK-UHFFFAOYSA-N
XLogP0.86
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.86
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 1-(2-azidoethyl)-4-methylpyrimidin-2-one?
The IUPAC name of 1-(2-azidoethyl)-4-methylpyrimidin-2-one (CID 130485266) is 1-(2-azidoethyl)-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-(2-azidoethyl)-4-methylpyrimidin-2-one?
The canonical SMILES for 1-(2-azidoethyl)-4-methylpyrimidin-2-one is Cc1ccn(CCN=[N+]=[N-])c(=O)n1.
What is the InChIKey of 1-(2-azidoethyl)-4-methylpyrimidin-2-one?
The InChIKey is ANBUTCDOYGMXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-6-2-4-12(7(13)10-6)5-3-9-11-8/h2,4H,3,5H2,1H3.
What are the key properties of 1-(2-azidoethyl)-4-methylpyrimidin-2-one?
1-(2-azidoethyl)-4-methylpyrimidin-2-one has a molecular weight of 179.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-4-methylpyrimidin-2-one is sourced from PubChem (CID 130485266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).