4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol

C16H14BrN3O3 — CID 23863723

IUPAC4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol
SMILESOCc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1CO
InChIInChI=1S/C16H14BrN3O3/c17-13-5-11(1-2-15(13)23)20-16-12-3-9(6-21)10(7-22)4-14(12)18-8-19-16/h1-5,8,21-23H,6-7H2,(H,18,19,20)
InChIKeyRSVADWBQBHUWNS-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.83
Rot. Bonds4

About 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol

4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol (PubChem CID 23863723) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol.

Molecular Properties

Compound Name4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol
PubChem CID23863723
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol
SMILESOCc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1CO
InChIInChI=1S/C16H14BrN3O3/c17-13-5-11(1-2-15(13)23)20-16-12-3-9(6-21)10(7-22)4-14(12)18-8-19-16/h1-5,8,21-23H,6-7H2,(H,18,19,20)
InChIKeyRSVADWBQBHUWNS-UHFFFAOYSA-N
XLogP2.83
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3-bromo-4-hydroxyanilino)phenol
CID 11653374
4-[(6,7-dimethylquinazolin-4-yl)amino]-2-iodophenol
CID 18685568
2-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]phenol
CID 23569361
[5-bromo-2-[(6,7-dimethylquinazolin-4-yl)amino]phenyl]methanol
CID 18685581
4-N-(3-bromo-4-fluorophenyl)quinazoline-4,7-diamine
CID 104775655
[4-(4-fluoro-3-methylanilino)-6-(3-methylbutoxy)quinazolin-7-yl]methanol
CID 164975823
4-[(6,7-dimethylquinazolin-4-yl)amino]phenol
CID 18685574
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-([1,3]dioxolo[4,5-g]quinazolin-8-ylamino)phenol
CID 19963156
N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 160598444

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol?
The IUPAC name of 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol (CID 23863723) is 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol.
What is the SMILES notation for 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol?
The canonical SMILES for 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol is OCc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1CO.
What is the InChIKey of 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol?
The InChIKey is RSVADWBQBHUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c17-13-5-11(1-2-15(13)23)20-16-12-3-9(6-21)10(7-22)4-14(12)18-8-19-16/h1-5,8,21-23H,6-7H2,(H,18,19,20).
What are the key properties of 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol?
4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol has a molecular weight of 376.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol is sourced from PubChem (CID 23863723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).