1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione

C15H10N2O3 — CID 114552679

IUPAC1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc2ccccc2o1)c1ncccn1
InChIInChI=1S/C15H10N2O3/c18-11(9-12(19)15-16-6-3-7-17-15)14-8-10-4-1-2-5-13(10)20-14/h1-8H,9H2
InChIKeyJVQJPJTXQSEYGY-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.68
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione

1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione (PubChem CID 114552679) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
PubChem CID114552679
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc2ccccc2o1)c1ncccn1
InChIInChI=1S/C15H10N2O3/c18-11(9-12(19)15-16-6-3-7-17-15)14-8-10-4-1-2-5-13(10)20-14/h1-8H,9H2
InChIKeyJVQJPJTXQSEYGY-UHFFFAOYSA-N
XLogP2.68
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
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CID 64639066
1-(1-benzofuran-2-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797958
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
1-(1-benzofuran-2-yl)-2-(3,4-dichloroanilino)ethanone
CID 110824293
1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)-2-(6-methoxy-3-pyridinyl)ethanone
CID 114725771

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione (CID 114552679) is 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione is O=C(CC(=O)c1cc2ccccc2o1)c1ncccn1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione?
The InChIKey is JVQJPJTXQSEYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c18-11(9-12(19)15-16-6-3-7-17-15)14-8-10-4-1-2-5-13(10)20-14/h1-8H,9H2.
What are the key properties of 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione?
1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione has a molecular weight of 266.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione is sourced from PubChem (CID 114552679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).