3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one

C13H9BrCl2N2O2 — CID 114583050

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H9BrCl2N2O2/c14-9-3-7-1-2-20-11(7)8(4-9)5-18-6-17-12(16)10(15)13(18)19/h3-4,6H,1-2,5H2
InChIKeyNBUOVOOFOFMEBS-UHFFFAOYSA-N
MW376.04 g/mol
LogP3.30
Rot. Bonds2

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one (PubChem CID 114583050) has the molecular formula C13H9BrCl2N2O2 and a molecular weight of 376.04 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
PubChem CID114583050
Molecular FormulaC13H9BrCl2N2O2
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H9BrCl2N2O2/c14-9-3-7-1-2-20-11(7)8(4-9)5-18-6-17-12(16)10(15)13(18)19/h3-4,6H,1-2,5H2
InChIKeyNBUOVOOFOFMEBS-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one (CID 114583050) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one?
The InChIKey is NBUOVOOFOFMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2/c14-9-3-7-1-2-20-11(7)8(4-9)5-18-6-17-12(16)10(15)13(18)19/h3-4,6H,1-2,5H2.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one?
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one has a molecular weight of 376.04 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one is sourced from PubChem (CID 114583050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).