[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C14H13ClN4O5 — CID 122259402

IUPAC[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H13ClN4O5/c15-9-6-16-14(17-7-9)23-10-2-1-5-18(8-10)13(20)11-3-4-12(24-11)19(21)22/h3-4,6-7,10H,1-2,5,8H2
InChIKeyHOJBGXYDXZEIIX-UHFFFAOYSA-N
MW352.73 g/mol
LogP2.31
Rot. Bonds4

About [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 122259402) has the molecular formula C14H13ClN4O5 and a molecular weight of 352.73 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID122259402
Molecular FormulaC14H13ClN4O5
Molecular Weight352.73 g/mol
Exact Mass352.06
IUPAC Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H13ClN4O5/c15-9-6-16-14(17-7-9)23-10-2-1-5-18(8-10)13(20)11-3-4-12(24-11)19(21)22/h3-4,6-7,10H,1-2,5,8H2
InChIKeyHOJBGXYDXZEIIX-UHFFFAOYSA-N
XLogP2.31
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone
CID 122259334
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 122243582
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 119100812
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 122259448
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100780
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122267298
3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122259293
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122160225

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 122259402) is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is HOJBGXYDXZEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5/c15-9-6-16-14(17-7-9)23-10-2-1-5-18(8-10)13(20)11-3-4-12(24-11)19(21)22/h3-4,6-7,10H,1-2,5,8H2.
What are the key properties of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 352.73 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 122259402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).