7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane

C18H12Br2Cl4F2N4O2 — CID 163983248

IUPAC7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane
SMILESC.C.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=c1[nH]c(=O)c2cc(Cl)c(Br)c(F)c2[nH]1
InChIInChI=1S/C8HBrCl3FN2.C8H3BrClFN2O2.2CH4/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14;;/h1H;1H,(H2,12,13,14,15);2*1H4
InChIKeyTUBYPNJMNBUJRB-UHFFFAOYSA-N
MW655.94 g/mol
LogP7.54
Rot. Bonds

About 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane

7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane (PubChem CID 163983248) has the molecular formula C18H12Br2Cl4F2N4O2 and a molecular weight of 655.94 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane
PubChem CID163983248
Molecular FormulaC18H12Br2Cl4F2N4O2
Molecular Weight655.94 g/mol
Exact Mass651.80
IUPAC Name7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane
SMILESC.C.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=c1[nH]c(=O)c2cc(Cl)c(Br)c(F)c2[nH]1
InChIInChI=1S/C8HBrCl3FN2.C8H3BrClFN2O2.2CH4/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14;;/h1H;1H,(H2,12,13,14,15);2*1H4
InChIKeyTUBYPNJMNBUJRB-UHFFFAOYSA-N
XLogP7.54
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.94
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione
CID 118010690
7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
CID 156797358
6-bromo-2,4-dichloro-8-fluoroquinazoline;6-bromo-8-fluoro-1H-quinazoline-2,4-dione
CID 160733512
7-bromo-6-chloro-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 166165298
azane;8-bromo-2-chloro-6-methoxyquinazolin-4-amine;8-bromo-2,4-dichloro-6-methoxyquinazoline;8-bromo-6-methoxy-1H-quinazoline-2,4-dione
CID 158076280
7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
CID 166165372
7-bromo-8-fluoro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164904477
7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one
CID 155244462
2,4,6-trichloro-8-fluoro-7-iodoquinazoline
CID 130218460
ethyl 7-bromo-6-chloro-8-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-2,4,6-trichloro-8-fluoroquinoline-3-carboxylate
CID 175846313
7-bromo-2-chloro-8-fluoro-6-methyl-3H-quinazolin-4-one;ethane
CID 166162597
7-bromo-2,4-dichloro-6-fluoro-8-iodoquinazoline
CID 170926123

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane (CID 163983248) is 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane is C.C.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.O=c1[nH]c(=O)c2cc(Cl)c(Br)c(F)c2[nH]1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane?
The InChIKey is TUBYPNJMNBUJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HBrCl3FN2.C8H3BrClFN2O2.2CH4/c9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;9-4-3(10)1-2-6(5(4)11)12-8(15)13-7(2)14;;/h1H;1H,(H2,12,13,14,15);2*1H4.
What are the key properties of 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane?
7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane has a molecular weight of 655.94 g/mol, XLogP of 7.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;methane is sourced from PubChem (CID 163983248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).