6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

C26H28BBrCl2N4O4 — CID 158018744

IUPAC6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c(=O)n1C.Cc1nc2ccc(Br)c(Cl)c2c(=O)n1C
InChIInChI=1S/C16H20BClN2O3.C10H8BrClN2O/c1-9-19-11-8-7-10(13(18)12(11)14(21)20(9)6)17-22-15(2,3)16(4,5)23-17;1-5-13-7-4-3-6(11)9(12)8(7)10(15)14(5)2/h7-8H,1-6H3;3-4H,1-2H3
InChIKeyFFUONGZSHBNZAD-UHFFFAOYSA-N
MW622.16 g/mol
LogP4.85
Rot. Bonds1

About 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (PubChem CID 158018744) has the molecular formula C26H28BBrCl2N4O4 and a molecular weight of 622.16 g/mol. Its IUPAC name is 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
PubChem CID158018744
Molecular FormulaC26H28BBrCl2N4O4
Molecular Weight622.16 g/mol
Exact Mass620.08
IUPAC Name6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c(=O)n1C.Cc1nc2ccc(Br)c(Cl)c2c(=O)n1C
InChIInChI=1S/C16H20BClN2O3.C10H8BrClN2O/c1-9-19-11-8-7-10(13(18)12(11)14(21)20(9)6)17-22-15(2,3)16(4,5)23-17;1-5-13-7-4-3-6(11)9(12)8(7)10(15)14(5)2/h7-8H,1-6H3;3-4H,1-2H3
InChIKeyFFUONGZSHBNZAD-UHFFFAOYSA-N
XLogP4.85
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.16
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The IUPAC name of 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (CID 158018744) is 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The canonical SMILES for 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c(=O)n1C.Cc1nc2ccc(Br)c(Cl)c2c(=O)n1C.
What is the InChIKey of 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The InChIKey is FFUONGZSHBNZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClN2O3.C10H8BrClN2O/c1-9-19-11-8-7-10(13(18)12(11)14(21)20(9)6)17-22-15(2,3)16(4,5)23-17;1-5-13-7-4-3-6(11)9(12)8(7)10(15)14(5)2/h7-8H,1-6H3;3-4H,1-2H3.
What are the key properties of 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one has a molecular weight of 622.16 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is sourced from PubChem (CID 158018744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).