2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C18H16N2O3 — CID 154744020

IUPAC2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C=Cc2cc3ccccc3o2)ncc1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-11(2)17-14(18(21)22)10-19-16(20-17)8-7-13-9-12-5-3-4-6-15(12)23-13/h3-11H,1-2H3,(H,21,22)
InChIKeyLAUWURXTQCOMJQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.21
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 154744020) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID154744020
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C=Cc2cc3ccccc3o2)ncc1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-11(2)17-14(18(21)22)10-19-16(20-17)8-7-13-9-12-5-3-4-6-15(12)23-13/h3-11H,1-2H3,(H,21,22)
InChIKeyLAUWURXTQCOMJQ-UHFFFAOYSA-N
XLogP4.21
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 154744020) is 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(C=Cc2cc3ccccc3o2)ncc1C(=O)O.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is LAUWURXTQCOMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11(2)17-14(18(21)22)10-19-16(20-17)8-7-13-9-12-5-3-4-6-15(12)23-13/h3-11H,1-2H3,(H,21,22).
What are the key properties of 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 154744020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).