5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione

C12H10BrFN2O2 — CID 107104320

IUPAC5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(F)cc1Cn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-7-2-3-9(14)4-8(7)6-16-11(17)10(13)5-15-12(16)18/h2-5H,6H2,1H3,(H,15,18)
InChIKeyDXVCFVBMFAGTRK-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.79
Rot. Bonds2

About 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione

5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 107104320) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID107104320
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(F)cc1Cn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-7-2-3-9(14)4-8(7)6-16-11(17)10(13)5-15-12(16)18/h2-5H,6H2,1H3,(H,15,18)
InChIKeyDXVCFVBMFAGTRK-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 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione (CID 107104320) is 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione is Cc1ccc(F)cc1Cn1c(=O)[nH]cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DXVCFVBMFAGTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-7-2-3-9(14)4-8(7)6-16-11(17)10(13)5-15-12(16)18/h2-5H,6H2,1H3,(H,15,18).
What are the key properties of 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-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 5-bromo-3-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107104320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).