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

C16H10Br2ClN3O — CID 164624943

IUPAC6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/Nc2ccc(Cl)cc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H10Br2ClN3O/c17-9-7-12-15(13(18)8-9)21-14(22-16(12)23)5-6-20-11-3-1-10(19)2-4-11/h1-8,20H,(H,21,22,23)/b6-5+
InChIKeyDYIVUOYIEKUINT-AATRIKPKSA-N
MW455.54 g/mol
LogP5.18
Rot. Bonds3

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

6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one (PubChem CID 164624943) has the molecular formula C16H10Br2ClN3O and a molecular weight of 455.54 g/mol. Its IUPAC name is 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one
PubChem CID164624943
Molecular FormulaC16H10Br2ClN3O
Molecular Weight455.54 g/mol
Exact Mass452.89
IUPAC Name6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/Nc2ccc(Cl)cc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H10Br2ClN3O/c17-9-7-12-15(13(18)8-9)21-14(22-16(12)23)5-6-20-11-3-1-10(19)2-4-11/h1-8,20H,(H,21,22,23)/b6-5+
InChIKeyDYIVUOYIEKUINT-AATRIKPKSA-N
XLogP5.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one (CID 164624943) is 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C=C/Nc2ccc(Cl)cc2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one?
The InChIKey is DYIVUOYIEKUINT-AATRIKPKSA-N. The full InChI is InChI=1S/C16H10Br2ClN3O/c17-9-7-12-15(13(18)8-9)21-14(22-16(12)23)5-6-20-11-3-1-10(19)2-4-11/h1-8,20H,(H,21,22,23)/b6-5+.
What are the key properties of 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one has a molecular weight of 455.54 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(E)-2-(4-chloroanilino)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 164624943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).