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

C14H11ClN2O — CID 116899372

IUPAC4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine
SMILESClCCc1nccc(-c2coc3ccccc23)n1
InChIInChI=1S/C14H11ClN2O/c15-7-5-14-16-8-6-12(17-14)11-9-18-13-4-2-1-3-10(11)13/h1-4,6,8-9H,5,7H2
InChIKeyFMSGJKOKAZBVCF-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.67
Rot. Bonds3

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

4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine (PubChem CID 116899372) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine
PubChem CID116899372
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine
SMILESClCCc1nccc(-c2coc3ccccc23)n1
InChIInChI=1S/C14H11ClN2O/c15-7-5-14-16-8-6-12(17-14)11-9-18-13-4-2-1-3-10(11)13/h1-4,6,8-9H,5,7H2
InChIKeyFMSGJKOKAZBVCF-UHFFFAOYSA-N
XLogP3.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-benzofuran-3-yl)pyrimidin-2-yl]ethanamine
CID 116897728
4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
CID 116900914
2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322
4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
CID 116867872
2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]ethanol
CID 116893955
4-(1-benzofuran-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 171354201
2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid
CID 116894098
6-(1-benzofuran-3-yl)-[1,3]dioxolo[4,5-g]quinoline
CID 141339139
2-[2-(chloromethyl)pyrimidin-4-yl]phenol
CID 174635932
2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine
CID 116899345
2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 116899336
6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
CID 116899357

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine?
The IUPAC name of 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine (CID 116899372) is 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine?
The canonical SMILES for 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine is ClCCc1nccc(-c2coc3ccccc23)n1.
What is the InChIKey of 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine?
The InChIKey is FMSGJKOKAZBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-7-5-14-16-8-6-12(17-14)11-9-18-13-4-2-1-3-10(11)13/h1-4,6,8-9H,5,7H2.
What are the key properties of 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine?
4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine has a molecular weight of 258.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-2-(2-chloroethyl)pyrimidine is sourced from PubChem (CID 116899372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).