5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

C12H9Br2FN2O — CID 66310445

IUPAC5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(F)cc2Br)c(=O)c1Br
InChIInChI=1S/C12H9Br2FN2O/c1-7-11(14)12(18)17(6-16-7)5-8-2-3-9(15)4-10(8)13/h2-4,6H,5H2,1H3
InChIKeyVGLQRNQDMYFFCM-UHFFFAOYSA-N
MW376.02 g/mol
LogP3.26
Rot. Bonds2

About 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66310445) has the molecular formula C12H9Br2FN2O and a molecular weight of 376.02 g/mol. Its IUPAC name is 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID66310445
Molecular FormulaC12H9Br2FN2O
Molecular Weight376.02 g/mol
Exact Mass373.91
IUPAC Name5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(F)cc2Br)c(=O)c1Br
InChIInChI=1S/C12H9Br2FN2O/c1-7-11(14)12(18)17(6-16-7)5-8-2-3-9(15)4-10(8)13/h2-4,6H,5H2,1H3
InChIKeyVGLQRNQDMYFFCM-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.02
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (CID 66310445) is 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2ccc(F)cc2Br)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is VGLQRNQDMYFFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2FN2O/c1-7-11(14)12(18)17(6-16-7)5-8-2-3-9(15)4-10(8)13/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 376.02 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).