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

C12H9BrFN3O3 — CID 66311115

IUPAC5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(F)ccc2[N+](=O)[O-])c(=O)c1Br
InChIInChI=1S/C12H9BrFN3O3/c1-7-11(13)12(18)16(6-15-7)5-8-4-9(14)2-3-10(8)17(19)20/h2-4,6H,5H2,1H3
InChIKeyYBMDUZCEOBZYNX-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.41
Rot. Bonds3

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

5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66311115) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID66311115
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(F)ccc2[N+](=O)[O-])c(=O)c1Br
InChIInChI=1S/C12H9BrFN3O3/c1-7-11(13)12(18)16(6-15-7)5-8-4-9(14)2-3-10(8)17(19)20/h2-4,6H,5H2,1H3
InChIKeyYBMDUZCEOBZYNX-UHFFFAOYSA-N
XLogP2.41
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one (CID 66311115) is 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2cc(F)ccc2[N+](=O)[O-])c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is YBMDUZCEOBZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-7-11(13)12(18)16(6-15-7)5-8-4-9(14)2-3-10(8)17(19)20/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 342.12 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66311115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).