5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one

C11H16F2N2OS — CID 137187617

IUPAC5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(CF)c(F)c(=O)[nH]1
InChIInChI=1S/C11H16F2N2OS/c1-2-3-4-5-6-17-11-14-8(7-12)9(13)10(16)15-11/h2-7H2,1H3,(H,14,15,16)
InChIKeyWABFSPHQAZPAQQ-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.05
Rot. Bonds7

About 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one

5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137187617) has the molecular formula C11H16F2N2OS and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
PubChem CID137187617
Molecular FormulaC11H16F2N2OS
Molecular Weight262.32 g/mol
Exact Mass262.10
IUPAC Name5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(CF)c(F)c(=O)[nH]1
InChIInChI=1S/C11H16F2N2OS/c1-2-3-4-5-6-17-11-14-8(7-12)9(13)10(16)15-11/h2-7H2,1H3,(H,14,15,16)
InChIKeyWABFSPHQAZPAQQ-UHFFFAOYSA-N
XLogP3.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one (CID 137187617) is 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one is CCCCCCSc1nc(CF)c(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WABFSPHQAZPAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2OS/c1-2-3-4-5-6-17-11-14-8(7-12)9(13)10(16)15-11/h2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one?
5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 262.32 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137187617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).