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

C16H16FN5O4 — CID 22527772

IUPAC1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16FN5O4/c17-11-3-1-2-4-12(11)20-14-13(22(25)26)15(19-9-18-14)21-7-5-10(6-8-21)16(23)24/h1-4,9-10H,5-8H2,(H,23,24)(H,18,19,20)
InChIKeyUHVJYEHTJVHAEX-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.57
Rot. Bonds5

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

1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22527772) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22527772
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16FN5O4/c17-11-3-1-2-4-12(11)20-14-13(22(25)26)15(19-9-18-14)21-7-5-10(6-8-21)16(23)24/h1-4,9-10H,5-8H2,(H,23,24)(H,18,19,20)
InChIKeyUHVJYEHTJVHAEX-UHFFFAOYSA-N
XLogP2.57
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22527772) is 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is UHVJYEHTJVHAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c17-11-3-1-2-4-12(11)20-14-13(22(25)26)15(19-9-18-14)21-7-5-10(6-8-21)16(23)24/h1-4,9-10H,5-8H2,(H,23,24)(H,18,19,20).
What are the key properties of 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 361.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22527772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).