6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one

C13H13Br2ClN2O — CID 4984376

IUPAC6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2c(Br)cc(Br)cc2c(=O)n1CCCl
InChIInChI=1S/C13H13Br2ClN2O/c1-7(2)12-17-11-9(5-8(14)6-10(11)15)13(19)18(12)4-3-16/h5-7H,3-4H2,1-2H3
InChIKeyQPMGIYCXSNALLE-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.28
Rot. Bonds3

About 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one

6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one (PubChem CID 4984376) has the molecular formula C13H13Br2ClN2O and a molecular weight of 408.52 g/mol. Its IUPAC name is 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one
PubChem CID4984376
Molecular FormulaC13H13Br2ClN2O
Molecular Weight408.52 g/mol
Exact Mass405.91
IUPAC Name6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2c(Br)cc(Br)cc2c(=O)n1CCCl
InChIInChI=1S/C13H13Br2ClN2O/c1-7(2)12-17-11-9(5-8(14)6-10(11)15)13(19)18(12)4-3-16/h5-7H,3-4H2,1-2H3
InChIKeyQPMGIYCXSNALLE-UHFFFAOYSA-N
XLogP4.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one (CID 4984376) is 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2c(Br)cc(Br)cc2c(=O)n1CCCl.
What is the InChIKey of 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one?
The InChIKey is QPMGIYCXSNALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2ClN2O/c1-7(2)12-17-11-9(5-8(14)6-10(11)15)13(19)18(12)4-3-16/h5-7H,3-4H2,1-2H3.
What are the key properties of 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one?
6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one has a molecular weight of 408.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 4984376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).