1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C16H16ClN5O4 — CID 22532592

IUPAC1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16ClN5O4/c17-11-2-1-3-12(8-11)20-14-13(22(25)26)15(19-9-18-14)21-6-4-10(5-7-21)16(23)24/h1-3,8-10H,4-7H2,(H,23,24)(H,18,19,20)
InChIKeyIRJSPSQNVYNNQN-UHFFFAOYSA-N
MW377.79 g/mol
LogP3.08
Rot. Bonds5

About 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22532592) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22532592
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC Name1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16ClN5O4/c17-11-2-1-3-12(8-11)20-14-13(22(25)26)15(19-9-18-14)21-6-4-10(5-7-21)16(23)24/h1-3,8-10H,4-7H2,(H,23,24)(H,18,19,20)
InChIKeyIRJSPSQNVYNNQN-UHFFFAOYSA-N
XLogP3.08
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.08
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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Related Compounds

6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22532592) is 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is IRJSPSQNVYNNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c17-11-2-1-3-12(8-11)20-14-13(22(25)26)15(19-9-18-14)21-6-4-10(5-7-21)16(23)24/h1-3,8-10H,4-7H2,(H,23,24)(H,18,19,20).
What are the key properties of 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 377.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).