3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one

C12H15FN2O — CID 126793834

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one
SMILESO=c1c(F)cncn1CCC1=CCCCC1
InChIInChI=1S/C12H15FN2O/c13-11-8-14-9-15(12(11)16)7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2
InChIKeyQZUFJABYAJDJKC-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.27
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one

3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one (PubChem CID 126793834) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one
PubChem CID126793834
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one
SMILESO=c1c(F)cncn1CCC1=CCCCC1
InChIInChI=1S/C12H15FN2O/c13-11-8-14-9-15(12(11)16)7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2
InChIKeyQZUFJABYAJDJKC-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one (CID 126793834) is 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one is O=c1c(F)cncn1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one?
The InChIKey is QZUFJABYAJDJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-11-8-14-9-15(12(11)16)7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one has a molecular weight of 222.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 126793834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).