3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol

C21H18N4O — CID 962695

IUPAC3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C21H18N4O/c26-17-10-6-9-16(13-17)23-21-24-19-12-5-4-11-18(19)20(25-21)22-14-15-7-2-1-3-8-15/h1-13,26H,14H2,(H2,22,23,24,25)
InChIKeyZVTKMDHONJEYCY-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.69
Rot. Bonds5

About 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol

3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol (PubChem CID 962695) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
PubChem CID962695
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C21H18N4O/c26-17-10-6-9-16(13-17)23-21-24-19-12-5-4-11-18(19)20(25-21)22-14-15-7-2-1-3-8-15/h1-13,26H,14H2,(H2,22,23,24,25)
InChIKeyZVTKMDHONJEYCY-UHFFFAOYSA-N
XLogP4.69
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol (CID 962695) is 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol is Oc1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The InChIKey is ZVTKMDHONJEYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-17-10-6-9-16(13-17)23-21-24-19-12-5-4-11-18(19)20(25-21)22-14-15-7-2-1-3-8-15/h1-13,26H,14H2,(H2,22,23,24,25).
What are the key properties of 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol has a molecular weight of 342.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)quinazolin-2-yl]amino]phenol is sourced from PubChem (CID 962695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).