4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid

C19H21N5O6 — CID 23494250

IUPAC4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O6/c1-2-30-19(27)13-7-9-23(10-8-13)17-15(24(28)29)16(20-11-21-17)22-14-5-3-12(4-6-14)18(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyCMQMILZCHRYAKU-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.61
Rot. Bonds7

About 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 23494250) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID23494250
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N5O6/c1-2-30-19(27)13-7-9-23(10-8-13)17-15(24(28)29)16(20-11-21-17)22-14-5-3-12(4-6-14)18(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyCMQMILZCHRYAKU-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-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
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
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 58711902
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 23494250) is 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid is CCOC(=O)C1CCN(c2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CMQMILZCHRYAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-2-30-19(27)13-7-9-23(10-8-13)17-15(24(28)29)16(20-11-21-17)22-14-5-3-12(4-6-14)18(25)26/h3-6,11,13H,2,7-10H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic 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 4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23494250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).