methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate

C14H9ClN2O3 — CID 71282798

IUPACmethyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C14H9ClN2O3/c1-19-14(18)12-6-11(16-7-17-12)9-4-8-2-3-20-13(8)10(15)5-9/h2-7H,1H3
InChIKeySJRXWCVJDDAVON-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.33
Rot. Bonds2

About methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate

methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate (PubChem CID 71282798) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
PubChem CID71282798
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Namemethyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C14H9ClN2O3/c1-19-14(18)12-6-11(16-7-17-12)9-4-8-2-3-20-13(8)10(15)5-9/h2-7H,1H3
InChIKeySJRXWCVJDDAVON-UHFFFAOYSA-N
XLogP3.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate (CID 71282798) is methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(-c2cc(Cl)c3occc3c2)ncn1.
What is the InChIKey of methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The InChIKey is SJRXWCVJDDAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-19-14(18)12-6-11(16-7-17-12)9-4-8-2-3-20-13(8)10(15)5-9/h2-7H,1H3.
What are the key properties of methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate has a molecular weight of 288.69 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 71282798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).