3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

C18H23FN2O2 — CID 161273572

IUPAC3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCCCc1ccc(-n2c(C)nc(C)cc2=O)cc1F
InChIInChI=1S/C18H23FN2O2/c1-4-23-10-6-5-7-15-8-9-16(12-17(15)19)21-14(3)20-13(2)11-18(21)22/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyVEDINZBSTXLARF-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.35
Rot. Bonds7

About 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 161273572) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID161273572
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCCCc1ccc(-n2c(C)nc(C)cc2=O)cc1F
InChIInChI=1S/C18H23FN2O2/c1-4-23-10-6-5-7-15-8-9-16(12-17(15)19)21-14(3)20-13(2)11-18(21)22/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyVEDINZBSTXLARF-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (CID 161273572) is 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is CCOCCCCc1ccc(-n2c(C)nc(C)cc2=O)cc1F.
What is the InChIKey of 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is VEDINZBSTXLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-4-23-10-6-5-7-15-8-9-16(12-17(15)19)21-14(3)20-13(2)11-18(21)22/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 318.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 161273572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).