2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol

C16H14BrN3O3 — CID 54042004

IUPAC2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol
SMILESCOc1cc2cnc(Nc3ccc(O)c(Br)c3)nc2cc1OC
InChIInChI=1S/C16H14BrN3O3/c1-22-14-5-9-8-18-16(20-12(9)7-15(14)23-2)19-10-3-4-13(21)11(17)6-10/h3-8,21H,1-2H3,(H,18,19,20)
InChIKeyLNABCKJYWYDUSK-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol

2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol (PubChem CID 54042004) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol.

Molecular Properties

Compound Name2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol
PubChem CID54042004
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol
SMILESCOc1cc2cnc(Nc3ccc(O)c(Br)c3)nc2cc1OC
InChIInChI=1S/C16H14BrN3O3/c1-22-14-5-9-8-18-16(20-12(9)7-15(14)23-2)19-10-3-4-13(21)11(17)6-10/h3-8,21H,1-2H3,(H,18,19,20)
InChIKeyLNABCKJYWYDUSK-UHFFFAOYSA-N
XLogP3.86
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol?
The IUPAC name of 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol (CID 54042004) is 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol.
What is the SMILES notation for 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol?
The canonical SMILES for 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol is COc1cc2cnc(Nc3ccc(O)c(Br)c3)nc2cc1OC.
What is the InChIKey of 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol?
The InChIKey is LNABCKJYWYDUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-22-14-5-9-8-18-16(20-12(9)7-15(14)23-2)19-10-3-4-13(21)11(17)6-10/h3-8,21H,1-2H3,(H,18,19,20).
What are the key properties of 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol?
2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol has a molecular weight of 376.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol is sourced from PubChem (CID 54042004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).