ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C17H19ClN6O4 — CID 23494253

IUPACethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN6O4/c1-2-28-17(25)11-5-8-23(9-6-11)16-13(24(26)27)15(20-10-21-16)22-12-4-3-7-19-14(12)18/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,20,21,22)
InChIKeyIIYFNTDOAFBOIQ-UHFFFAOYSA-N
MW406.83 g/mol
LogP2.96
Rot. Bonds6

About ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23494253) has the molecular formula C17H19ClN6O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23494253
Molecular FormulaC17H19ClN6O4
Molecular Weight406.83 g/mol
Exact Mass406.12
IUPAC Nameethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN6O4/c1-2-28-17(25)11-5-8-23(9-6-11)16-13(24(26)27)15(20-10-21-16)22-12-4-3-7-19-14(12)18/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,20,21,22)
InChIKeyIIYFNTDOAFBOIQ-UHFFFAOYSA-N
XLogP2.96
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
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
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
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23494253) is ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is IIYFNTDOAFBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O4/c1-2-28-17(25)11-5-8-23(9-6-11)16-13(24(26)27)15(20-10-21-16)22-12-4-3-7-19-14(12)18/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,20,21,22).
What are the key properties of ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 406.83 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23494253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).