2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol

C16H11N3O2 — CID 664112

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
SMILESOc1ccccc1Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C16H11N3O2/c20-12-7-3-2-6-11(12)19-16-15-14(17-9-18-16)10-5-1-4-8-13(10)21-15/h1-9,20H,(H,17,18,19)
InChIKeyXXSKYZMQXIABNK-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.83
Rot. Bonds2

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol

2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol (PubChem CID 664112) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
PubChem CID664112
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
SMILESOc1ccccc1Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C16H11N3O2/c20-12-7-3-2-6-11(12)19-16-15-14(17-9-18-16)10-5-1-4-8-13(10)21-15/h1-9,20H,(H,17,18,19)
InChIKeyXXSKYZMQXIABNK-UHFFFAOYSA-N
XLogP3.83
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol (CID 664112) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol is Oc1ccccc1Nc1ncnc2c1oc1ccccc12.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol?
The InChIKey is XXSKYZMQXIABNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c20-12-7-3-2-6-11(12)19-16-15-14(17-9-18-16)10-5-1-4-8-13(10)21-15/h1-9,20H,(H,17,18,19).
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol has a molecular weight of 277.28 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol is sourced from PubChem (CID 664112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).