ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate

C20H22N4O6 — CID 91585042

IUPACethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc([N+](=O)[O-])c(Oc3ccc(C(C)=O)cc3)n2)CC1
InChIInChI=1S/C20H22N4O6/c1-3-29-19(26)15-8-10-23(11-9-15)20-21-12-17(24(27)28)18(22-20)30-16-6-4-14(5-7-16)13(2)25/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyIXSCPEBXYXYNIC-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.16
Rot. Bonds7

About ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 91585042) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID91585042
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc([N+](=O)[O-])c(Oc3ccc(C(C)=O)cc3)n2)CC1
InChIInChI=1S/C20H22N4O6/c1-3-29-19(26)15-8-10-23(11-9-15)20-21-12-17(24(27)28)18(22-20)30-16-6-4-14(5-7-16)13(2)25/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyIXSCPEBXYXYNIC-UHFFFAOYSA-N
XLogP3.16
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 159731862
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate (CID 91585042) is ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc([N+](=O)[O-])c(Oc3ccc(C(C)=O)cc3)n2)CC1.
What is the InChIKey of ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is IXSCPEBXYXYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-3-29-19(26)15-8-10-23(11-9-15)20-21-12-17(24(27)28)18(22-20)30-16-6-4-14(5-7-16)13(2)25/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-acetylphenoxy)-5-nitropyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 91585042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).