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

C18H16ClN3O2 — CID 24747665

IUPAC4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCCc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-13-5-3-4-6-14(13)23-17(16)18(21-15)19-11-7-9-12(22)10-8-11;/h3-10,22H,2H2,1H3,(H,19,20,21);1H
InChIKeyJRCNQNRNXXORHG-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.81
Rot. Bonds3

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

4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride (PubChem CID 24747665) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
PubChem CID24747665
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCCc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-13-5-3-4-6-14(13)23-17(16)18(21-15)19-11-7-9-12(22)10-8-11;/h3-10,22H,2H2,1H3,(H,19,20,21);1H
InChIKeyJRCNQNRNXXORHG-UHFFFAOYSA-N
XLogP4.81
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.81
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-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The IUPAC name of 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride (CID 24747665) is 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The canonical SMILES for 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride is CCc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The InChIKey is JRCNQNRNXXORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-13-5-3-4-6-14(13)23-17(16)18(21-15)19-11-7-9-12(22)10-8-11;/h3-10,22H,2H2,1H3,(H,19,20,21);1H.
What are the key properties of 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 24747665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).