5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one

C13H12BrFN2O2 — CID 58110652

IUPAC5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one
SMILESCOc1ncc(Br)c(=O)n1C(C)c1ccc(F)cc1
InChIInChI=1S/C13H12BrFN2O2/c1-8(9-3-5-10(15)6-4-9)17-12(18)11(14)7-16-13(17)19-2/h3-8H,1-2H3
InChIKeyIRVRCDIPCKNMMR-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.76
Rot. Bonds3

About 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one

5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one (PubChem CID 58110652) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one
PubChem CID58110652
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one
SMILESCOc1ncc(Br)c(=O)n1C(C)c1ccc(F)cc1
InChIInChI=1S/C13H12BrFN2O2/c1-8(9-3-5-10(15)6-4-9)17-12(18)11(14)7-16-13(17)19-2/h3-8H,1-2H3
InChIKeyIRVRCDIPCKNMMR-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one?
The IUPAC name of 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one (CID 58110652) is 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one is COc1ncc(Br)c(=O)n1C(C)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one?
The InChIKey is IRVRCDIPCKNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-8(9-3-5-10(15)6-4-9)17-12(18)11(14)7-16-13(17)19-2/h3-8H,1-2H3.
What are the key properties of 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one?
5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one has a molecular weight of 327.15 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(4-fluorophenyl)ethyl]-2-methoxypyrimidin-4-one is sourced from PubChem (CID 58110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).