3-benzyl-6-ethyl-5-fluoropyrimidin-4-one

C13H13FN2O — CID 22323349

IUPAC3-benzyl-6-ethyl-5-fluoropyrimidin-4-one
SMILESCCc1ncn(Cc2ccccc2)c(=O)c1F
InChIInChI=1S/C13H13FN2O/c1-2-11-12(14)13(17)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyURJTXMQGLXQHLM-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.99
Rot. Bonds3

About 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one

3-benzyl-6-ethyl-5-fluoropyrimidin-4-one (PubChem CID 22323349) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-ethyl-5-fluoropyrimidin-4-one
PubChem CID22323349
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-benzyl-6-ethyl-5-fluoropyrimidin-4-one
SMILESCCc1ncn(Cc2ccccc2)c(=O)c1F
InChIInChI=1S/C13H13FN2O/c1-2-11-12(14)13(17)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyURJTXMQGLXQHLM-UHFFFAOYSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one?
The IUPAC name of 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one (CID 22323349) is 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one is CCc1ncn(Cc2ccccc2)c(=O)c1F.
What is the InChIKey of 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one?
The InChIKey is URJTXMQGLXQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-2-11-12(14)13(17)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one?
3-benzyl-6-ethyl-5-fluoropyrimidin-4-one has a molecular weight of 232.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-ethyl-5-fluoropyrimidin-4-one is sourced from PubChem (CID 22323349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).