3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one

C12H9N3O2 — CID 2990469

IUPAC3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ncccn2)c2ccccc21
InChIInChI=1S/C12H9N3O2/c16-11-9-5-2-1-4-8(9)10(17-11)15-12-13-6-3-7-14-12/h1-7,10H,(H,13,14,15)
InChIKeyDBPOGDUHEMKORJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.76
Rot. Bonds2

About 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one

3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one (PubChem CID 2990469) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
PubChem CID2990469
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ncccn2)c2ccccc21
InChIInChI=1S/C12H9N3O2/c16-11-9-5-2-1-4-8(9)10(17-11)15-12-13-6-3-7-14-12/h1-7,10H,(H,13,14,15)
InChIKeyDBPOGDUHEMKORJ-UHFFFAOYSA-N
XLogP1.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one (CID 2990469) is 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one is O=C1OC(Nc2ncccn2)c2ccccc21.
What is the InChIKey of 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The InChIKey is DBPOGDUHEMKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-11-9-5-2-1-4-8(9)10(17-11)15-12-13-6-3-7-14-12/h1-7,10H,(H,13,14,15).
What are the key properties of 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one has a molecular weight of 227.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 2990469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).