4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one

C21H19FN2O3S — CID 17481058

IUPAC4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCC(=O)c1c(C)nc(-c2ccco2)nc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-19(14(2)25)21(24-20(23-13)18-6-3-11-27-18)28-12-4-5-17(26)15-7-9-16(22)10-8-15/h3,6-11H,4-5,12H2,1-2H3
InChIKeyJZPWWQRNAACVLW-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.14
Rot. Bonds8

About 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one

4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one (PubChem CID 17481058) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one
PubChem CID17481058
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCC(=O)c1c(C)nc(-c2ccco2)nc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-19(14(2)25)21(24-20(23-13)18-6-3-11-27-18)28-12-4-5-17(26)15-7-9-16(22)10-8-15/h3,6-11H,4-5,12H2,1-2H3
InChIKeyJZPWWQRNAACVLW-UHFFFAOYSA-N
XLogP5.14
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one (CID 17481058) is 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one is CC(=O)c1c(C)nc(-c2ccco2)nc1SCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one?
The InChIKey is JZPWWQRNAACVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-19(14(2)25)21(24-20(23-13)18-6-3-11-27-18)28-12-4-5-17(26)15-7-9-16(22)10-8-15/h3,6-11H,4-5,12H2,1-2H3.
What are the key properties of 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one?
4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 17481058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).