ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate

C18H21N5O4 — CID 23489486

IUPACethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-2-27-18(24)13-8-4-5-9-14(13)21-16-15(23(25)26)17(20-12-19-16)22-10-6-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyJWPONOVYGXETTF-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate

ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 23489486) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
PubChem CID23489486
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Nameethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-2-27-18(24)13-8-4-5-9-14(13)21-16-15(23(25)26)17(20-12-19-16)22-10-6-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyJWPONOVYGXETTF-UHFFFAOYSA-N
XLogP3.30
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate (CID 23489486) is ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is JWPONOVYGXETTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-27-18(24)13-8-4-5-9-14(13)21-16-15(23(25)26)17(20-12-19-16)22-10-6-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate?
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate has a molecular weight of 371.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 23489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).