4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one

C14H14ClFN2O — CID 137220533

IUPAC4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCCCF)[nH]1
InChIInChI=1S/C14H14ClFN2O/c15-11-6-4-10(5-7-11)12-9-14(19)18-13(17-12)3-1-2-8-16/h4-7,9H,1-3,8H2,(H,17,18,19)
InChIKeyZANVFYXDXBHBSA-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.38
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one

4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one (PubChem CID 137220533) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one
PubChem CID137220533
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCCCF)[nH]1
InChIInChI=1S/C14H14ClFN2O/c15-11-6-4-10(5-7-11)12-9-14(19)18-13(17-12)3-1-2-8-16/h4-7,9H,1-3,8H2,(H,17,18,19)
InChIKeyZANVFYXDXBHBSA-UHFFFAOYSA-N
XLogP3.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one (CID 137220533) is 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one is O=c1cc(-c2ccc(Cl)cc2)nc(CCCCF)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is ZANVFYXDXBHBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c15-11-6-4-10(5-7-11)12-9-14(19)18-13(17-12)3-1-2-8-16/h4-7,9H,1-3,8H2,(H,17,18,19).
What are the key properties of 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one?
4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 280.73 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137220533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).