5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione

C12H12FN3S — CID 106476856

IUPAC5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc(F)cn2)nc1=S
InChIInChI=1S/C12H12FN3S/c1-3-9-7(2)15-11(16-12(9)17)10-5-4-8(13)6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyAQFPRKMYPSALQZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.21
Rot. Bonds2

About 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476856) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476856
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc(F)cn2)nc1=S
InChIInChI=1S/C12H12FN3S/c1-3-9-7(2)15-11(16-12(9)17)10-5-4-8(13)6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyAQFPRKMYPSALQZ-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione (CID 106476856) is 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2ccc(F)cn2)nc1=S.
What is the InChIKey of 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is AQFPRKMYPSALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-3-9-7(2)15-11(16-12(9)17)10-5-4-8(13)6-14-10/h4-6H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 249.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(5-fluoro-2-pyridinyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).