2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione

C12H12FN3OS — CID 106521598

IUPAC2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2ccncc2F)[nH]1
InChIInChI=1S/C12H12FN3OS/c1-2-17-7-11-15-10(5-12(18)16-11)8-3-4-14-6-9(8)13/h3-6H,2,7H2,1H3,(H,15,16,18)
InChIKeyISPPHGOZSDAUQE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.88
Rot. Bonds4

About 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione

2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106521598) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106521598
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2ccncc2F)[nH]1
InChIInChI=1S/C12H12FN3OS/c1-2-17-7-11-15-10(5-12(18)16-11)8-3-4-14-6-9(8)13/h3-6H,2,7H2,1H3,(H,15,16,18)
InChIKeyISPPHGOZSDAUQE-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione (CID 106521598) is 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione is CCOCc1nc(=S)cc(-c2ccncc2F)[nH]1.
What is the InChIKey of 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is ISPPHGOZSDAUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-2-17-7-11-15-10(5-12(18)16-11)8-3-4-14-6-9(8)13/h3-6H,2,7H2,1H3,(H,15,16,18).
What are the key properties of 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione?
2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 265.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-6-(3-fluoro-4-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).