[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

C25H24N4O7 — CID 69377409

IUPAC[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24N4O7/c1-2-34-25(31)36-20-12-14-28(15-13-20)23-21(29(32)33)24(27-16-26-23)35-19-10-8-18(9-11-19)22(30)17-6-4-3-5-7-17/h3-11,16,20H,2,12-15H2,1H3
InChIKeyKAMJPVCNTKHAHU-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.55
Rot. Bonds8

About [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (PubChem CID 69377409) has the molecular formula C25H24N4O7 and a molecular weight of 492.49 g/mol. Its IUPAC name is [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
PubChem CID69377409
Molecular FormulaC25H24N4O7
Molecular Weight492.49 g/mol
Exact Mass492.16
IUPAC Name[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24N4O7/c1-2-34-25(31)36-20-12-14-28(15-13-20)23-21(29(32)33)24(27-16-26-23)35-19-10-8-18(9-11-19)22(30)17-6-4-3-5-7-17/h3-11,16,20H,2,12-15H2,1H3
InChIKeyKAMJPVCNTKHAHU-UHFFFAOYSA-N
XLogP4.55
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69376878
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377157
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (CID 69377409) is [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The InChIKey is KAMJPVCNTKHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7/c1-2-34-25(31)36-20-12-14-28(15-13-20)23-21(29(32)33)24(27-16-26-23)35-19-10-8-18(9-11-19)22(30)17-6-4-3-5-7-17/h3-11,16,20H,2,12-15H2,1H3.
What are the key properties of [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate has a molecular weight of 492.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 69377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).