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

C12H10BrFN2O2 — CID 58122458

IUPAC5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-15-7-10(13)11(17)16(12(15)18)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3
InChIKeyXFWOSJAWTISWAZ-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.50
Rot. Bonds2

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

5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 58122458) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
PubChem CID58122458
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-15-7-10(13)11(17)16(12(15)18)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3
InChIKeyXFWOSJAWTISWAZ-UHFFFAOYSA-N
XLogP1.50
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione (CID 58122458) is 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione is Cn1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is XFWOSJAWTISWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-15-7-10(13)11(17)16(12(15)18)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione?
5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 313.13 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 58122458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).