5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one

C21H16BrFN2O5 — CID 21089573

IUPAC5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccoc2)c(Br)c(=O)n1-c1c(F)cccc1OCc1ccoc1
InChIInChI=1S/C21H16BrFN2O5/c1-13-24-20(30-12-15-6-8-28-10-15)18(22)21(26)25(13)19-16(23)3-2-4-17(19)29-11-14-5-7-27-9-14/h2-10H,11-12H2,1H3
InChIKeyUQZYNAPAZGIVHK-UHFFFAOYSA-N
MW475.27 g/mol
LogP4.79
Rot. Bonds7

About 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one

5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one (PubChem CID 21089573) has the molecular formula C21H16BrFN2O5 and a molecular weight of 475.27 g/mol. Its IUPAC name is 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one
PubChem CID21089573
Molecular FormulaC21H16BrFN2O5
Molecular Weight475.27 g/mol
Exact Mass474.02
IUPAC Name5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccoc2)c(Br)c(=O)n1-c1c(F)cccc1OCc1ccoc1
InChIInChI=1S/C21H16BrFN2O5/c1-13-24-20(30-12-15-6-8-28-10-15)18(22)21(26)25(13)19-16(23)3-2-4-17(19)29-11-14-5-7-27-9-14/h2-10H,11-12H2,1H3
InChIKeyUQZYNAPAZGIVHK-UHFFFAOYSA-N
XLogP4.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one (CID 21089573) is 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one is Cc1nc(OCc2ccoc2)c(Br)c(=O)n1-c1c(F)cccc1OCc1ccoc1.
What is the InChIKey of 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one?
The InChIKey is UQZYNAPAZGIVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O5/c1-13-24-20(30-12-15-6-8-28-10-15)18(22)21(26)25(13)19-16(23)3-2-4-17(19)29-11-14-5-7-27-9-14/h2-10H,11-12H2,1H3.
What are the key properties of 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one?
5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one has a molecular weight of 475.27 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-fluoro-6-(furan-3-ylmethoxy)phenyl]-6-(furan-3-ylmethoxy)-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).