2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid

C15H12N2O3 — CID 116894098

IUPAC2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid
SMILESCc1cc(-c2coc3ccccc23)nc(CC(=O)O)n1
InChIInChI=1S/C15H12N2O3/c1-9-6-12(17-14(16-9)7-15(18)19)11-8-20-13-5-3-2-4-10(11)13/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyVXXSWBRJFQJTHW-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.83
Rot. Bonds3

About 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid

2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid (PubChem CID 116894098) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid
PubChem CID116894098
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid
SMILESCc1cc(-c2coc3ccccc23)nc(CC(=O)O)n1
InChIInChI=1S/C15H12N2O3/c1-9-6-12(17-14(16-9)7-15(18)19)11-8-20-13-5-3-2-4-10(11)13/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyVXXSWBRJFQJTHW-UHFFFAOYSA-N
XLogP2.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid (CID 116894098) is 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid is Cc1cc(-c2coc3ccccc23)nc(CC(=O)O)n1.
What is the InChIKey of 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid?
The InChIKey is VXXSWBRJFQJTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-6-12(17-14(16-9)7-15(18)19)11-8-20-13-5-3-2-4-10(11)13/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid?
2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid is sourced from PubChem (CID 116894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).