3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione

C7H9N5O2 — CID 63801377

IUPAC3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCN=[N+]=[N-])c1=O
InChIInChI=1S/C7H9N5O2/c1-11-4-2-6(13)12(7(11)14)5-3-9-10-8/h2,4H,3,5H2,1H3
InChIKeyQBEVKGIECSURDO-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.14
Rot. Bonds3

About 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione

3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 63801377) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione
PubChem CID63801377
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCN=[N+]=[N-])c1=O
InChIInChI=1S/C7H9N5O2/c1-11-4-2-6(13)12(7(11)14)5-3-9-10-8/h2,4H,3,5H2,1H3
InChIKeyQBEVKGIECSURDO-UHFFFAOYSA-N
XLogP-0.14
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.14
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)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione (CID 63801377) is 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(CCN=[N+]=[N-])c1=O.
What is the InChIKey of 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is QBEVKGIECSURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-11-4-2-6(13)12(7(11)14)5-3-9-10-8/h2,4H,3,5H2,1H3.
What are the key properties of 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione?
3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 195.18 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 63801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).