1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C16H14BrFN4O5 — CID 141107691

IUPAC1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccc(Br)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H14BrFN4O5/c17-10-1-2-12(11(18)7-10)27-15-13(22(25)26)14(19-8-20-15)21-5-3-9(4-6-21)16(23)24/h1-2,7-9H,3-6H2,(H,23,24)
InChIKeyALECJRAFHTWBJS-UHFFFAOYSA-N
MW441.21 g/mol
LogP3.38
Rot. Bonds5

About 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 141107691) has the molecular formula C16H14BrFN4O5 and a molecular weight of 441.21 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID141107691
Molecular FormulaC16H14BrFN4O5
Molecular Weight441.21 g/mol
Exact Mass440.01
IUPAC Name1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccc(Br)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H14BrFN4O5/c17-10-1-2-12(11(18)7-10)27-15-13(22(25)26)14(19-8-20-15)21-5-3-9(4-6-21)16(23)24/h1-2,7-9H,3-6H2,(H,23,24)
InChIKeyALECJRAFHTWBJS-UHFFFAOYSA-N
XLogP3.38
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
1-[5-nitro-6-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 142779782
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
1-[3-(4-bromo-2-fluorophenoxy)pyrazin-2-yl]piperidine-3-carboxylic acid
CID 112707802
4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 87802074
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 141107691) is 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Oc3ccc(Br)cc3F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ALECJRAFHTWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O5/c17-10-1-2-12(11(18)7-10)27-15-13(22(25)26)14(19-8-20-15)21-5-3-9(4-6-21)16(23)24/h1-2,7-9H,3-6H2,(H,23,24).
What are the key properties of 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 441.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141107691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).