3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one

C13H12BrFN2O — CID 22323343

IUPAC3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one
SMILESCC(Br)c1ncn(Cc2ccccc2)c(=O)c1F
InChIInChI=1S/C13H12BrFN2O/c1-9(14)12-11(15)13(18)17(8-16-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyZXMSBCQGASSUBH-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.89
Rot. Bonds3

About 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one

3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one (PubChem CID 22323343) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one
PubChem CID22323343
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one
SMILESCC(Br)c1ncn(Cc2ccccc2)c(=O)c1F
InChIInChI=1S/C13H12BrFN2O/c1-9(14)12-11(15)13(18)17(8-16-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyZXMSBCQGASSUBH-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one?
The IUPAC name of 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one (CID 22323343) is 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one is CC(Br)c1ncn(Cc2ccccc2)c(=O)c1F.
What is the InChIKey of 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one?
The InChIKey is ZXMSBCQGASSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-9(14)12-11(15)13(18)17(8-16-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one?
3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one has a molecular weight of 311.15 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(1-bromoethyl)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 22323343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).