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

C21H18N4O — CID 962696

IUPAC4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O/c26-17-12-10-16(11-13-17)23-21-24-19-9-5-4-8-18(19)20(25-21)22-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H2,22,23,24,25)
InChIKeyDOCRZTZPMVOAGN-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.69
Rot. Bonds5

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

4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol (PubChem CID 962696) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
PubChem CID962696
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O/c26-17-12-10-16(11-13-17)23-21-24-19-9-5-4-8-18(19)20(25-21)22-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H2,22,23,24,25)
InChIKeyDOCRZTZPMVOAGN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Verubulin
CID 11414799
CP-31398
CID 9950868
4-(9-Acridinylamino)phenol
CID 148949
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
2-(4-(Benzylamino)quinazolin-2-yl)phenol
CID 915456
4-(2-(6-Chloroquinazolin-4-ylamino)ethyl)phenol
CID 23631972
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
CID 2952997
CID 2952997
4-{[4-(Benzyloxy)phenyl]amino}quinazolin-6-ol
CID 5329481
2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol
CID 135566381
3-[(2-Phenylquinazolin-4-yl)amino]phenol
CID 693197

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol (CID 962696) is 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol is Oc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
The InChIKey is DOCRZTZPMVOAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-17-12-10-16(11-13-17)23-21-24-19-9-5-4-8-18(19)20(25-21)22-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H2,22,23,24,25).
What are the key properties of 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol?
4-[[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 4-[[4-(benzylamino)quinazolin-2-yl]amino]phenol is sourced from PubChem (CID 962696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).