[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine

C13H13FN4OS — CID 106601928

IUPAC[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
SMILESCc1nc(C2CSc3ccccc3O2)nc(NN)c1F
InChIInChI=1S/C13H13FN4OS/c1-7-11(14)13(18-15)17-12(16-7)9-6-20-10-5-3-2-4-8(10)19-9/h2-5,9H,6,15H2,1H3,(H,16,17,18)
InChIKeySMPWPGFHQVBNME-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.44
Rot. Bonds2

About [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine

[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine (PubChem CID 106601928) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
PubChem CID106601928
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
SMILESCc1nc(C2CSc3ccccc3O2)nc(NN)c1F
InChIInChI=1S/C13H13FN4OS/c1-7-11(14)13(18-15)17-12(16-7)9-6-20-10-5-3-2-4-8(10)19-9/h2-5,9H,6,15H2,1H3,(H,16,17,18)
InChIKeySMPWPGFHQVBNME-UHFFFAOYSA-N
XLogP2.44
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine?
The IUPAC name of [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine (CID 106601928) is [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine is Cc1nc(C2CSc3ccccc3O2)nc(NN)c1F.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine?
The InChIKey is SMPWPGFHQVBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-7-11(14)13(18-15)17-12(16-7)9-6-20-10-5-3-2-4-8(10)19-9/h2-5,9H,6,15H2,1H3,(H,16,17,18).
What are the key properties of [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine?
[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine has a molecular weight of 292.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine is sourced from PubChem (CID 106601928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).