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

C12H10BrFN2O2 — CID 79670135

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2cc(F)cc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,15,17,18)
InChIKeyAXXARRYHYKEBGY-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.79
Rot. Bonds2

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

1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 79670135) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
PubChem CID79670135
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2cc(F)cc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,15,17,18)
InChIKeyAXXARRYHYKEBGY-UHFFFAOYSA-N
XLogP1.79
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione (CID 79670135) is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2cc(F)cc(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is AXXARRYHYKEBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,15,17,18).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 313.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 79670135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).