[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea

C13H10FN3O4 — CID 18629130

IUPAC[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea
SMILESNC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C13H10FN3O4/c14-12-8(16-13(15)18)2-4-11(17-12)21-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H3,15,16,18)
InChIKeySBOPBZCKUCNASD-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.23
Rot. Bonds3

About [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea

[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea (PubChem CID 18629130) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea
PubChem CID18629130
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea
SMILESNC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C13H10FN3O4/c14-12-8(16-13(15)18)2-4-11(17-12)21-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H3,15,16,18)
InChIKeySBOPBZCKUCNASD-UHFFFAOYSA-N
XLogP2.23
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea?
The IUPAC name of [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea (CID 18629130) is [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea?
The canonical SMILES for [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea is NC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1F.
What is the InChIKey of [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea?
The InChIKey is SBOPBZCKUCNASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-12-8(16-13(15)18)2-4-11(17-12)21-7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H3,15,16,18).
What are the key properties of [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea?
[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea has a molecular weight of 291.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 18629130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).