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

C19H21N5O6 — CID 22529010

IUPAC1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O6/c1-2-30-19(27)13-3-5-14(6-4-13)22-16-15(24(28)29)17(21-11-20-16)23-9-7-12(8-10-23)18(25)26/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyMZAMDIHWTJGJOM-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.61
Rot. Bonds7

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

1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22529010) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22529010
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O6/c1-2-30-19(27)13-3-5-14(6-4-13)22-16-15(24(28)29)17(21-11-20-16)23-9-7-12(8-10-23)18(25)26/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyMZAMDIHWTJGJOM-UHFFFAOYSA-N
XLogP2.61
TPSA147.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22529010) is 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is CCOC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is MZAMDIHWTJGJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-2-30-19(27)13-3-5-14(6-4-13)22-16-15(24(28)29)17(21-11-20-16)23-9-7-12(8-10-23)18(25)26/h3-6,11-12H,2,7-10H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 415.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22529010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).