5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid

C13H7ClFN3O3 — CID 22061034

IUPAC5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3nc(Cl)ncc3F)ccc2o1
InChIInChI=1S/C13H7ClFN3O3/c14-13-16-5-8(15)11(18-13)17-7-1-2-9-6(3-7)4-10(21-9)12(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyIUDCCSBKRQPVGY-UHFFFAOYSA-N
MW307.67 g/mol
LogP3.46
Rot. Bonds3

About 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid

5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 22061034) has the molecular formula C13H7ClFN3O3 and a molecular weight of 307.67 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID22061034
Molecular FormulaC13H7ClFN3O3
Molecular Weight307.67 g/mol
Exact Mass307.02
IUPAC Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3nc(Cl)ncc3F)ccc2o1
InChIInChI=1S/C13H7ClFN3O3/c14-13-16-5-8(15)11(18-13)17-7-1-2-9-6(3-7)4-10(21-9)12(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyIUDCCSBKRQPVGY-UHFFFAOYSA-N
XLogP3.46
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.67
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid (CID 22061034) is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Nc3nc(Cl)ncc3F)ccc2o1.
What is the InChIKey of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is IUDCCSBKRQPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O3/c14-13-16-5-8(15)11(18-13)17-7-1-2-9-6(3-7)4-10(21-9)12(19)20/h1-5H,(H,19,20)(H,16,17,18).
What are the key properties of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid?
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 307.67 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 22061034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).