4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride

C18H19ClN4O — CID 6602552

IUPAC4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C18H18N4O.ClH/c23-14-9-7-13(8-10-14)19-18-20-16-6-2-1-5-15(16)17(21-18)22-11-3-4-12-22;/h1-2,5-10,23H,3-4,11-12H2,(H,19,20,21);1H
InChIKeyVUXVPOKZPFOKOI-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.10
Rot. Bonds3

About 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride

4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride (PubChem CID 6602552) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride
PubChem CID6602552
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C18H18N4O.ClH/c23-14-9-7-13(8-10-14)19-18-20-16-6-2-1-5-15(16)17(21-18)22-11-3-4-12-22;/h1-2,5-10,23H,3-4,11-12H2,(H,19,20,21);1H
InChIKeyVUXVPOKZPFOKOI-UHFFFAOYSA-N
XLogP4.10
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.10
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-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride?
The IUPAC name of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride (CID 6602552) is 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride?
The canonical SMILES for 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride is Cl.Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride?
The InChIKey is VUXVPOKZPFOKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.ClH/c23-14-9-7-13(8-10-14)19-18-20-16-6-2-1-5-15(16)17(21-18)22-11-3-4-12-22;/h1-2,5-10,23H,3-4,11-12H2,(H,19,20,21);1H.
What are the key properties of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride?
4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 6602552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).