4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile

C13H7N3O — CID 116900914

IUPAC4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(-c2coc3ccccc23)n1
InChIInChI=1S/C13H7N3O/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H
InChIKeyHQHIJQUYVLJLAF-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.76
Rot. Bonds1

About 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile

4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile (PubChem CID 116900914) has the molecular formula C13H7N3O and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
PubChem CID116900914
Molecular FormulaC13H7N3O
Molecular Weight221.22 g/mol
Exact Mass221.06
IUPAC Name4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(-c2coc3ccccc23)n1
InChIInChI=1S/C13H7N3O/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H
InChIKeyHQHIJQUYVLJLAF-UHFFFAOYSA-N
XLogP2.76
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-benzofuran-3-yl)pyrimidin-2-yl]ethanamine
CID 116897728
4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine
CID 116899372
4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
CID 116900915
5-(1-benzofuran-3-yl)-1H-pyrazole-3-carbonitrile
CID 116858597
4-(1-benzofuran-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 171354201
5-(1-benzofuran-3-yl)-1H-imidazole-2-carbonitrile
CID 116879947
2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 116865218
[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
CID 116977892
5-(1-benzofuran-3-yl)-1,2-oxazole-3-carbonitrile
CID 116858958
5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
CID 116859112
4-(2,5-dimethoxy-3,4-dimethylphenyl)pyrimidine-2-carbonitrile
CID 116900932
3-(4-methylphenyl)-1-benzofuran
CID 11160085

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile (CID 116900914) is 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile is N#Cc1nccc(-c2coc3ccccc23)n1.
What is the InChIKey of 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile?
The InChIKey is HQHIJQUYVLJLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O/c14-7-13-15-6-5-11(16-13)10-8-17-12-4-2-1-3-9(10)12/h1-6,8H.
What are the key properties of 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile?
4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile has a molecular weight of 221.22 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 116900914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).