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

C11H9BrFN3OS — CID 106480544

IUPAC5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(-c2ccc(F)cn2)nc(=S)c1Br
InChIInChI=1S/C11H9BrFN3OS/c1-17-5-8-9(12)11(18)16-10(15-8)7-3-2-6(13)4-14-7/h2-4H,5H2,1H3,(H,15,16,18)
InChIKeyAWLYTNWZEGLPIR-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.25
Rot. Bonds3

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

5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480544) has the molecular formula C11H9BrFN3OS and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480544
Molecular FormulaC11H9BrFN3OS
Molecular Weight330.18 g/mol
Exact Mass328.96
IUPAC Name5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(-c2ccc(F)cn2)nc(=S)c1Br
InChIInChI=1S/C11H9BrFN3OS/c1-17-5-8-9(12)11(18)16-10(15-8)7-3-2-6(13)4-14-7/h2-4H,5H2,1H3,(H,15,16,18)
InChIKeyAWLYTNWZEGLPIR-UHFFFAOYSA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.25
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 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480544) is 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(-c2ccc(F)cn2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is AWLYTNWZEGLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3OS/c1-17-5-8-9(12)11(18)16-10(15-8)7-3-2-6(13)4-14-7/h2-4H,5H2,1H3,(H,15,16,18).
What are the key properties of 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 330.18 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-fluoro-2-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).