ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C20H23F2N5O5 — CID 3332009

IUPACethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3ccccc3OC(F)F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23F2N5O5/c1-2-31-19(28)13-7-9-26(10-8-13)18-16(27(29)30)17(24-12-25-18)23-11-14-5-3-4-6-15(14)32-20(21)22/h3-6,12-13,20H,2,7-11H2,1H3,(H,23,24,25)
InChIKeyNLYLAPLDTRRJKY-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.38
Rot. Bonds9

About ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 3332009) has the molecular formula C20H23F2N5O5 and a molecular weight of 451.43 g/mol. Its IUPAC name is ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID3332009
Molecular FormulaC20H23F2N5O5
Molecular Weight451.43 g/mol
Exact Mass451.17
IUPAC Nameethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3ccccc3OC(F)F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23F2N5O5/c1-2-31-19(28)13-7-9-26(10-8-13)18-16(27(29)30)17(24-12-25-18)23-11-14-5-3-4-6-15(14)32-20(21)22/h3-6,12-13,20H,2,7-11H2,1H3,(H,23,24,25)
InChIKeyNLYLAPLDTRRJKY-UHFFFAOYSA-N
XLogP3.38
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3857484
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 3332009) is ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(NCc3ccccc3OC(F)F)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is NLYLAPLDTRRJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O5/c1-2-31-19(28)13-7-9-26(10-8-13)18-16(27(29)30)17(24-12-25-18)23-11-14-5-3-4-6-15(14)32-20(21)22/h3-6,12-13,20H,2,7-11H2,1H3,(H,23,24,25).
What are the key properties of ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3332009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).