6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one

C20H20Br2N4O — CID 164618432

IUPAC6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one
SMILESCCN(CC)c1ccc(N/C=C/c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20Br2N4O/c1-3-26(4-2)15-7-5-14(6-8-15)23-10-9-18-24-19-16(20(27)25-18)11-13(21)12-17(19)22/h5-12,23H,3-4H2,1-2H3,(H,24,25,27)/b10-9+
InChIKeyLXUJQQGUQFPILK-MDZDMXLPSA-N
MW492.22 g/mol
LogP5.38
Rot. Bonds6

About 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one

6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one (PubChem CID 164618432) has the molecular formula C20H20Br2N4O and a molecular weight of 492.22 g/mol. Its IUPAC name is 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one
PubChem CID164618432
Molecular FormulaC20H20Br2N4O
Molecular Weight492.22 g/mol
Exact Mass490.00
IUPAC Name6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one
SMILESCCN(CC)c1ccc(N/C=C/c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20Br2N4O/c1-3-26(4-2)15-7-5-14(6-8-15)23-10-9-18-24-19-16(20(27)25-18)11-13(21)12-17(19)22/h5-12,23H,3-4H2,1-2H3,(H,24,25,27)/b10-9+
InChIKeyLXUJQQGUQFPILK-MDZDMXLPSA-N
XLogP5.38
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.22
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one (CID 164618432) is 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one is CCN(CC)c1ccc(N/C=C/c2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one?
The InChIKey is LXUJQQGUQFPILK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20Br2N4O/c1-3-26(4-2)15-7-5-14(6-8-15)23-10-9-18-24-19-16(20(27)25-18)11-13(21)12-17(19)22/h5-12,23H,3-4H2,1-2H3,(H,24,25,27)/b10-9+.
What are the key properties of 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one has a molecular weight of 492.22 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 164618432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).