2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol

C16H13BrFN3O2 — CID 118498229

IUPAC2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol
SMILESCOc1c(Br)cc2ncnc(Nc3ccc(F)cc3O)c2c1C
InChIInChI=1S/C16H13BrFN3O2/c1-8-14-12(6-10(17)15(8)23-2)19-7-20-16(14)21-11-4-3-9(18)5-13(11)22/h3-7,22H,1-2H3,(H,19,20,21)
InChIKeyKAFRALIXRCFMBV-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.30
Rot. Bonds3

About 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol

2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol (PubChem CID 118498229) has the molecular formula C16H13BrFN3O2 and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol.

Molecular Properties

Compound Name2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol
PubChem CID118498229
Molecular FormulaC16H13BrFN3O2
Molecular Weight378.20 g/mol
Exact Mass377.02
IUPAC Name2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol
SMILESCOc1c(Br)cc2ncnc(Nc3ccc(F)cc3O)c2c1C
InChIInChI=1S/C16H13BrFN3O2/c1-8-14-12(6-10(17)15(8)23-2)19-7-20-16(14)21-11-4-3-9(18)5-13(11)22/h3-7,22H,1-2H3,(H,19,20,21)
InChIKeyKAFRALIXRCFMBV-UHFFFAOYSA-N
XLogP4.30
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-6-methoxyquinazolin-4-amine
CID 5328043
N-(3-bromophenyl)-8-methoxyquinazolin-4-amine
CID 5328049
5-Allyl-4-(4-bromo-2-fluoro-phenylamino)-7-methoxy-quinazolin-6-ol
CID 11281141
7-bromo-5-(3-fluorophenyl)-8-methoxy-N-methylquinazolin-2-amine
CID 23157739
2-Fluoro-4-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]phenol
CID 23569365
[4-(4-Bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol
CID 23569382
[4-(4-Bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]methanol
CID 23569383
[6-Methoxy-4-[2-(trifluoromethoxy)anilino]quinazolin-7-yl]methanol
CID 23569404
4-(4-Bromo-2-fluoroanilino)-7-methoxy-5-pentylquinazolin-6-ol
CID 69550077
4-(4-Bromo-2-fluoroanilino)-6-methoxyquinazoline
CID 86633339
N-(2-benzyloxy-4-fluoro-phenyl)-7-bromo-5-methyl-quinazolin-4-amine
CID 86718470
2-[(7-Bromo-5-methyl-quinazolin-4-yl)amino]-5-fluoro-phenol
CID 90122472

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The IUPAC name of 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol (CID 118498229) is 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol.
What is the SMILES notation for 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The canonical SMILES for 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol is COc1c(Br)cc2ncnc(Nc3ccc(F)cc3O)c2c1C.
What is the InChIKey of 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The InChIKey is KAFRALIXRCFMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O2/c1-8-14-12(6-10(17)15(8)23-2)19-7-20-16(14)21-11-4-3-9(18)5-13(11)22/h3-7,22H,1-2H3,(H,19,20,21).
What are the key properties of 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol has a molecular weight of 378.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol is sourced from PubChem (CID 118498229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).