5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one

C10H4Br2FN3O4 — CID 103483958

IUPAC5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H4Br2FN3O4/c11-4-1-6(16(18)19)7(2-5(4)13)20-10-8(12)9(17)14-3-15-10/h1-3H,(H,14,15,17)
InChIKeyGWIKWQFNVPKQJF-UHFFFAOYSA-N
MW408.97 g/mol
LogP3.13
Rot. Bonds3

About 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one

5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 103483958) has the molecular formula C10H4Br2FN3O4 and a molecular weight of 408.97 g/mol. Its IUPAC name is 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID103483958
Molecular FormulaC10H4Br2FN3O4
Molecular Weight408.97 g/mol
Exact Mass406.86
IUPAC Name5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H4Br2FN3O4/c11-4-1-6(16(18)19)7(2-5(4)13)20-10-8(12)9(17)14-3-15-10/h1-3H,(H,14,15,17)
InChIKeyGWIKWQFNVPKQJF-UHFFFAOYSA-N
XLogP3.13
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 53.13
H-Bond Donors ≤ 51
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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Related Compounds

5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676323
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-chloro-5-methoxypyrimidine
CID 103483204
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
CID 103483413
6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine
CID 103484542
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one (CID 103483958) is 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1Br.
What is the InChIKey of 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is GWIKWQFNVPKQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2FN3O4/c11-4-1-6(16(18)19)7(2-5(4)13)20-10-8(12)9(17)14-3-15-10/h1-3H,(H,14,15,17).
What are the key properties of 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one?
5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 408.97 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103483958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).