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

C16H12ClN3O2 — CID 24761188

IUPAC4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C16H11N3O2.ClH/c20-11-7-5-10(6-8-11)19-16-15-14(17-9-18-16)12-3-1-2-4-13(12)21-15;/h1-9,20H,(H,17,18,19);1H
InChIKeyFABUBHYRWJUMHH-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.25
Rot. Bonds2

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

4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride (PubChem CID 24761188) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
PubChem CID24761188
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C16H11N3O2.ClH/c20-11-7-5-10(6-8-11)19-16-15-14(17-9-18-16)12-3-1-2-4-13(12)21-15;/h1-9,20H,(H,17,18,19);1H
InChIKeyFABUBHYRWJUMHH-UHFFFAOYSA-N
XLogP4.25
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride?
The IUPAC name of 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride (CID 24761188) is 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride.
What is the SMILES notation for 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride?
The canonical SMILES for 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride is Cl.Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride?
The InChIKey is FABUBHYRWJUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2.ClH/c20-11-7-5-10(6-8-11)19-16-15-14(17-9-18-16)12-3-1-2-4-13(12)21-15;/h1-9,20H,(H,17,18,19);1H.
What are the key properties of 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride?
4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride has a molecular weight of 313.74 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride is sourced from PubChem (CID 24761188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).