6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one

C14H13N3O4 — CID 2848904

IUPAC6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ncccn1
InChIInChI=1S/C14H13N3O4/c1-19-9-5-4-8-10(11(9)20-2)13(18)21-12(8)17-14-15-6-3-7-16-14/h3-7,12H,1-2H3,(H,15,16,17)
InChIKeyASILKWGVIXCCOR-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.77
Rot. Bonds4

About 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one

6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one (PubChem CID 2848904) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
PubChem CID2848904
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ncccn1
InChIInChI=1S/C14H13N3O4/c1-19-9-5-4-8-10(11(9)20-2)13(18)21-12(8)17-14-15-6-3-7-16-14/h3-7,12H,1-2H3,(H,15,16,17)
InChIKeyASILKWGVIXCCOR-UHFFFAOYSA-N
XLogP1.77
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one (CID 2848904) is 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1ncccn1.
What is the InChIKey of 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
The InChIKey is ASILKWGVIXCCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-19-9-5-4-8-10(11(9)20-2)13(18)21-12(8)17-14-15-6-3-7-16-14/h3-7,12H,1-2H3,(H,15,16,17).
What are the key properties of 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one has a molecular weight of 287.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(pyrimidin-2-ylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 2848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).