[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide

C14H10N4O — CID 116977892

IUPAC[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1ncc(-c2coc3ccccc23)cn1
InChIInChI=1S/C14H10N4O/c1-18(9-15)14-16-6-10(7-17-14)12-8-19-13-5-3-2-4-11(12)13/h2-8H,1H3
InChIKeyUBUHFSMPHKHZSZ-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.81
Rot. Bonds2

About [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide

[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide (PubChem CID 116977892) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
PubChem CID116977892
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1ncc(-c2coc3ccccc23)cn1
InChIInChI=1S/C14H10N4O/c1-18(9-15)14-16-6-10(7-17-14)12-8-19-13-5-3-2-4-11(12)13/h2-8H,1H3
InChIKeyUBUHFSMPHKHZSZ-UHFFFAOYSA-N
XLogP2.81
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-benzofuran
CID 11160085
methyl-[5-(3-methylphenyl)pyrimidin-2-yl]cyanamide
CID 116977880
4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
CID 116900914
5-(1-benzofuran-3-yl)-1H-imidazole-2-carbonitrile
CID 116879947
[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
CID 115266030
3-(3,4-dimethylphenyl)-1-benzofuran
CID 21330918
2-[5-(1-benzofuran-3-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883190
5-(1-benzofuran-3-yl)-1H-pyrazole-3-carbonitrile
CID 116858597
5-(1-benzofuran-3-yl)-1,2-oxazole-3-carbonitrile
CID 116858958
2-[1-benzofuran-3-yl(methyl)amino]acetonitrile
CID 115130924
ethane;3-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]-1-benzofuran
CID 91354364
3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
CID 116909994

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide (CID 116977892) is [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide is CN(C#N)c1ncc(-c2coc3ccccc23)cn1.
What is the InChIKey of [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is UBUHFSMPHKHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-18(9-15)14-16-6-10(7-17-14)12-8-19-13-5-3-2-4-11(12)13/h2-8H,1H3.
What are the key properties of [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide?
[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 250.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 116977892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).