2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride

C17H19BrClN3O4 — CID 139058076

IUPAC2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride
SMILESCO.COc1cc2nc[nH+]c(Nc3ccc(O)c(Br)c3)c2cc1OC.[Cl-]
InChIInChI=1S/C16H14BrN3O3.CH4O.ClH/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-2;/h3-8,21H,1-2H3,(H,18,19,20);2H,1H3;1H
InChIKeyYFTMMOCOODEWAG-UHFFFAOYSA-N
MW444.71 g/mol
LogP-0.11
Rot. Bonds4

About 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride

2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride (PubChem CID 139058076) has the molecular formula C17H19BrClN3O4 and a molecular weight of 444.71 g/mol. Its IUPAC name is 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride.

Molecular Properties

Compound Name2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride
PubChem CID139058076
Molecular FormulaC17H19BrClN3O4
Molecular Weight444.71 g/mol
Exact Mass443.02
IUPAC Name2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride
SMILESCO.COc1cc2nc[nH+]c(Nc3ccc(O)c(Br)c3)c2cc1OC.[Cl-]
InChIInChI=1S/C16H14BrN3O3.CH4O.ClH/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-2;/h3-8,21H,1-2H3,(H,18,19,20);2H,1H3;1H
InChIKeyYFTMMOCOODEWAG-UHFFFAOYSA-N
XLogP-0.11
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.71
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol
CID 54042004
2-bromo-4-(3-bromo-4-hydroxyanilino)phenol
CID 11653374
N-(3-bromo-4-methoxyphenyl)-1H-imidazol-2-amine
CID 106573908
3-[(6,7-dimethoxyquinolin-4-yl)amino]phenol;hydrochloride
CID 22646651
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
methane;4,6,7-trimethoxyquinoline
CID 157066291
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine
CID 142929571
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
4-[[6,7-bis(hydroxymethyl)quinazolin-4-yl]amino]-2-bromophenol
CID 23863723
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol;hydrochloride
CID 118112107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride?
The IUPAC name of 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride (CID 139058076) is 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride.
What is the SMILES notation for 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride?
The canonical SMILES for 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride is CO.COc1cc2nc[nH+]c(Nc3ccc(O)c(Br)c3)c2cc1OC.[Cl-].
What is the InChIKey of 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride?
The InChIKey is YFTMMOCOODEWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3.CH4O.ClH/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-2;/h3-8,21H,1-2H3,(H,18,19,20);2H,1H3;1H.
What are the key properties of 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride?
2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride has a molecular weight of 444.71 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(6,7-dimethoxyquinazolin-3-ium-4-yl)amino]phenol;methanol;chloride is sourced from PubChem (CID 139058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).