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

C12H9BrFIN2O — CID 66340919

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H9BrFIN2O/c1-7-16-5-11(15)12(18)17(7)6-8-4-9(13)2-3-10(8)14/h2-5H,6H2,1H3
InChIKeyPTUFBHFMZGXBCP-UHFFFAOYSA-N
MW423.02 g/mol
LogP3.11
Rot. Bonds2

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

3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340919) has the molecular formula C12H9BrFIN2O and a molecular weight of 423.02 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340919
Molecular FormulaC12H9BrFIN2O
Molecular Weight423.02 g/mol
Exact Mass421.89
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H9BrFIN2O/c1-7-16-5-11(15)12(18)17(7)6-8-4-9(13)2-3-10(8)14/h2-5H,6H2,1H3
InChIKeyPTUFBHFMZGXBCP-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.02
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714
methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65172736
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
CID 65173041
3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 103350164
3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66343172
1-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784539
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342729

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340919) is 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is PTUFBHFMZGXBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFIN2O/c1-7-16-5-11(15)12(18)17(7)6-8-4-9(13)2-3-10(8)14/h2-5H,6H2,1H3.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 423.02 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).