1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone

C18H16N4O6 — CID 3332008

IUPAC1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(Oc3ncnc(N4CCOCC4)c3[N+](=O)[O-])c2o1
InChIInChI=1S/C18H16N4O6/c1-11(23)14-9-12-3-2-4-13(16(12)27-14)28-18-15(22(24)25)17(19-10-20-18)21-5-7-26-8-6-21/h2-4,9-10H,5-8H2,1H3
InChIKeyGBUCOWSVTCAYFY-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.96
Rot. Bonds5

About 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone

1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone (PubChem CID 3332008) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone
PubChem CID3332008
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(Oc3ncnc(N4CCOCC4)c3[N+](=O)[O-])c2o1
InChIInChI=1S/C18H16N4O6/c1-11(23)14-9-12-3-2-4-13(16(12)27-14)28-18-15(22(24)25)17(19-10-20-18)21-5-7-26-8-6-21/h2-4,9-10H,5-8H2,1H3
InChIKeyGBUCOWSVTCAYFY-UHFFFAOYSA-N
XLogP2.96
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.96
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

1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
CID 3340403
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
4-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)morpholine
CID 3864052
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)morpholine
CID 23489628
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642

Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone (CID 3332008) is 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2cccc(Oc3ncnc(N4CCOCC4)c3[N+](=O)[O-])c2o1.
What is the InChIKey of 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone?
The InChIKey is GBUCOWSVTCAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-11(23)14-9-12-3-2-4-13(16(12)27-14)28-18-15(22(24)25)17(19-10-20-18)21-5-7-26-8-6-21/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone?
1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone has a molecular weight of 384.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)oxy-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 3332008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).