3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C13H9BrF4N2O4 — CID 19103941

IUPAC3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O4/c1-23-5-24-9-3-8(7(15)2-6(9)14)20-11(21)4-10(13(16,17)18)19-12(20)22/h2-4H,5H2,1H3,(H,19,22)
InChIKeyZAFJRWAUBDABFJ-UHFFFAOYSA-N
MW413.12 g/mol
LogP2.43
Rot. Bonds4

About 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 19103941) has the molecular formula C13H9BrF4N2O4 and a molecular weight of 413.12 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID19103941
Molecular FormulaC13H9BrF4N2O4
Molecular Weight413.12 g/mol
Exact Mass411.97
IUPAC Name3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O4/c1-23-5-24-9-3-8(7(15)2-6(9)14)20-11(21)4-10(13(16,17)18)19-12(20)22/h2-4H,5H2,1H3,(H,19,22)
InChIKeyZAFJRWAUBDABFJ-UHFFFAOYSA-N
XLogP2.43
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.12
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-Bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 10972469
3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10983018
3-(4-Bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1h,3h)-pyrimidinedione
CID 11080112
3-(4-bromo-2-fluoro-5-hydroxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11810737
[2-Bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
CID 14370859
[2-Bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
CID 14370863
[2-Bromo-5-(carbamoylamino)-4-fluorophenyl] methyl carbonate
CID 14370874
Methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate
CID 14370877
3-(4-Bromo-5-butoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17770274
1-Amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103940
3-[4-Bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103944
3-(4-bromo-2-fluoro-5-isopropoxyphenyl)-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 20025935

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 19103941) is 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is COCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br.
What is the InChIKey of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZAFJRWAUBDABFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O4/c1-23-5-24-9-3-8(7(15)2-6(9)14)20-11(21)4-10(13(16,17)18)19-12(20)22/h2-4H,5H2,1H3,(H,19,22).
What are the key properties of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 413.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 19103941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).