6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane

C31H28BrF2N5O4 — CID 158575015

IUPAC6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane
SMILESC.COc1cc(-c2cccc(F)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12.ON(O)c1cccc(F)c1
InChIInChI=1S/C15H11FN2O.C9H7BrN2O.C6H6FNO2.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;7-5-2-1-3-6(4-5)8(9)10;/h2-9H,1H3;2-5H,1H3;1-4,9-10H;1H4
InChIKeyHSNZSIXODPWMRH-UHFFFAOYSA-N
MW652.50 g/mol
LogP7.89
Rot. Bonds4

About 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane

6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane (PubChem CID 158575015) has the molecular formula C31H28BrF2N5O4 and a molecular weight of 652.50 g/mol. Its IUPAC name is 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane.

Molecular Properties

Compound Name6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane
PubChem CID158575015
Molecular FormulaC31H28BrF2N5O4
Molecular Weight652.50 g/mol
Exact Mass651.13
IUPAC Name6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane
SMILESC.COc1cc(-c2cccc(F)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12.ON(O)c1cccc(F)c1
InChIInChI=1S/C15H11FN2O.C9H7BrN2O.C6H6FNO2.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;7-5-2-1-3-6(4-5)8(9)10;/h2-9H,1H3;2-5H,1H3;1-4,9-10H;1H4
InChIKeyHSNZSIXODPWMRH-UHFFFAOYSA-N
XLogP7.89
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.50
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane with MolForge

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Related Compounds

(2-Bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
CID 177376249
6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67102535
6-(2,3-Difluorophenyl)-8-methoxy-4-methyl-2-pyridin-3-ylquinazoline
CID 71179918
8-(Cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline
CID 71180801
6-(3,5-Difluorophenyl)-8-methoxy-4-(2-methylpropyl)-2-pyridin-3-ylquinazoline
CID 71181074
6-(2-Fluorophenyl)-8-methoxy-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 117658886
6-(2-fluorophenyl)-8-methoxy-N,N-dimethyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658888
6-(2-fluorophenyl)-8-methoxy-N-(2-methoxyethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658890
6-(3-Fluorophenyl)-8-methoxy-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 117658903
6-(3-fluorophenyl)-8-methoxy-N,N-dimethyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658905
6-(3-fluorophenyl)-8-methoxy-N-(2-methoxyethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658914
6-(4-Fluorophenyl)-8-methoxy-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 117658918

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane?
The IUPAC name of 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane (CID 158575015) is 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane.
What is the SMILES notation for 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane?
The canonical SMILES for 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane is C.COc1cc(-c2cccc(F)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12.ON(O)c1cccc(F)c1.
What is the InChIKey of 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane?
The InChIKey is HSNZSIXODPWMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O.C9H7BrN2O.C6H6FNO2.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;7-5-2-1-3-6(4-5)8(9)10;/h2-9H,1H3;2-5H,1H3;1-4,9-10H;1H4.
What are the key properties of 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane?
6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane has a molecular weight of 652.50 g/mol, XLogP of 7.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane is sourced from PubChem (CID 158575015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).