1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid

C16H16N4O5 — CID 22537397

IUPAC1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O5/c21-16(22)11-6-8-19(9-7-11)14-13(20(23)24)15(18-10-17-14)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,21,22)
InChIKeyRRNFGAMPKDWRFV-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.48
Rot. Bonds5

About 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid

1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 22537397) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID22537397
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Oc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O5/c21-16(22)11-6-8-19(9-7-11)14-13(20(23)24)15(18-10-17-14)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,21,22)
InChIKeyRRNFGAMPKDWRFV-UHFFFAOYSA-N
XLogP2.48
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.48
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-(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-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22531515
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid (CID 22537397) is 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Oc3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is RRNFGAMPKDWRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-16(22)11-6-8-19(9-7-11)14-13(20(23)24)15(18-10-17-14)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,21,22).
What are the key properties of 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22537397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).