1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione

C11H7BrFIN2O2 — CID 79785357

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(Br)c2)cc1I
InChIInChI=1S/C11H7BrFIN2O2/c12-7-3-6(1-2-8(7)13)4-16-5-9(14)10(17)15-11(16)18/h1-3,5H,4H2,(H,15,17,18)
InChIKeyOXZDQMSDNWSKPL-UHFFFAOYSA-N
MW425.00 g/mol
LogP2.09
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione

1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione (PubChem CID 79785357) has the molecular formula C11H7BrFIN2O2 and a molecular weight of 425.00 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
PubChem CID79785357
Molecular FormulaC11H7BrFIN2O2
Molecular Weight425.00 g/mol
Exact Mass423.87
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(Br)c2)cc1I
InChIInChI=1S/C11H7BrFIN2O2/c12-7-3-6(1-2-8(7)13)4-16-5-9(14)10(17)15-11(16)18/h1-3,5H,4H2,(H,15,17,18)
InChIKeyOXZDQMSDNWSKPL-UHFFFAOYSA-N
XLogP2.09
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione (CID 79785357) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc(F)c(Br)c2)cc1I.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is OXZDQMSDNWSKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFIN2O2/c12-7-3-6(1-2-8(7)13)4-16-5-9(14)10(17)15-11(16)18/h1-3,5H,4H2,(H,15,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione?
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 425.00 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 79785357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).