6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C11H10FN3OS — CID 106515818

IUPAC6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cncc(F)c2)[nH]1
InChIInChI=1S/C11H10FN3OS/c1-16-6-10-14-9(3-11(17)15-10)7-2-8(12)5-13-4-7/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyPEPCHFKLSCYRIX-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.49
Rot. Bonds3

About 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106515818) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106515818
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2cncc(F)c2)[nH]1
InChIInChI=1S/C11H10FN3OS/c1-16-6-10-14-9(3-11(17)15-10)7-2-8(12)5-13-4-7/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyPEPCHFKLSCYRIX-UHFFFAOYSA-N
XLogP2.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.49
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 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106515818) is 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(-c2cncc(F)c2)[nH]1.
What is the InChIKey of 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is PEPCHFKLSCYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-16-6-10-14-9(3-11(17)15-10)7-2-8(12)5-13-4-7/h2-5H,6H2,1H3,(H,14,15,17).
What are the key properties of 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 251.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).