4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one

C22H14BrN3O — CID 1067827

IUPAC4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C22H14BrN3O/c1-12-6-8-13(9-7-12)26-17-10-16(23)21-19-18(17)22(27)15-5-3-2-4-14(15)20(19)24-11-25-21/h2-11,26H,1H3
InChIKeyWFCKULAEWWPDHK-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.66
Rot. Bonds2

About 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one

4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one (PubChem CID 1067827) has the molecular formula C22H14BrN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one
PubChem CID1067827
Molecular FormulaC22H14BrN3O
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C22H14BrN3O/c1-12-6-8-13(9-7-12)26-17-10-16(23)21-19-18(17)22(27)15-5-3-2-4-14(15)20(19)24-11-25-21/h2-11,26H,1H3
InChIKeyWFCKULAEWWPDHK-UHFFFAOYSA-N
XLogP5.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one?
The IUPAC name of 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one (CID 1067827) is 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one is Cc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one?
The InChIKey is WFCKULAEWWPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O/c1-12-6-8-13(9-7-12)26-17-10-16(23)21-19-18(17)22(27)15-5-3-2-4-14(15)20(19)24-11-25-21/h2-11,26H,1H3.
What are the key properties of 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one?
4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one has a molecular weight of 416.28 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-methylanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 1067827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).