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

C18H16ClN3O2 — CID 24761132

IUPAC2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCCc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-11-7-3-6-10-14(11)23-17(16)18(21-15)19-12-8-4-5-9-13(12)22;/h3-10,22H,2H2,1H3,(H,19,20,21);1H
InChIKeyZFLWVNRZUNZHMZ-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.81
Rot. Bonds3

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

2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride (PubChem CID 24761132) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
PubChem CID24761132
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCCc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-11-7-3-6-10-14(11)23-17(16)18(21-15)19-12-8-4-5-9-13(12)22;/h3-10,22H,2H2,1H3,(H,19,20,21);1H
InChIKeyZFLWVNRZUNZHMZ-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The IUPAC name of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride (CID 24761132) is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The canonical SMILES for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride is CCc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The InChIKey is ZFLWVNRZUNZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.ClH/c1-2-15-20-16-11-7-3-6-10-14(11)23-17(16)18(21-15)19-12-8-4-5-9-13(12)22;/h3-10,22H,2H2,1H3,(H,19,20,21);1H.
What are the key properties of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
2-[(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 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 24761132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).