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

C18H18N4O — CID 655252

IUPAC4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol
SMILESOc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C18H18N4O/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)
InChIKeyNVPSCBQVMTWTEQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.68
Rot. Bonds3

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

4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol (PubChem CID 655252) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol.

Molecular Properties

Compound Name4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol
PubChem CID655252
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol
SMILESOc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C18H18N4O/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)
InChIKeyNVPSCBQVMTWTEQ-UHFFFAOYSA-N
XLogP3.68
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.68
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?
The IUPAC name of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol (CID 655252) is 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol.
What is the SMILES notation for 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol?
The canonical SMILES for 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol is Oc1ccc(Nc2nc(N3CCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol?
The InChIKey is NVPSCBQVMTWTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/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).
What are the key properties of 4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol?
4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenol has a molecular weight of 306.37 g/mol, XLogP of 3.68, 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 is sourced from PubChem (CID 655252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).