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

C25H20BrN3O — CID 3845105

IUPAC4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one
SMILESCCCCc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H20BrN3O/c1-2-3-6-15-9-11-16(12-10-15)29-20-13-19(26)24-22-21(20)25(30)18-8-5-4-7-17(18)23(22)27-14-28-24/h4-5,7-14,29H,2-3,6H2,1H3
InChIKeyHKINBFVWMSBJPO-UHFFFAOYSA-N
MW458.36 g/mol
LogP6.69
Rot. Bonds5

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

4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one (PubChem CID 3845105) has the molecular formula C25H20BrN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one
PubChem CID3845105
Molecular FormulaC25H20BrN3O
Molecular Weight458.36 g/mol
Exact Mass457.08
IUPAC Name4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one
SMILESCCCCc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H20BrN3O/c1-2-3-6-15-9-11-16(12-10-15)29-20-13-19(26)24-22-21(20)25(30)18-8-5-4-7-17(18)23(22)27-14-28-24/h4-5,7-14,29H,2-3,6H2,1H3
InChIKeyHKINBFVWMSBJPO-UHFFFAOYSA-N
XLogP6.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one?
The IUPAC name of 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one (CID 3845105) is 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one is CCCCc1ccc(Nc2cc(Br)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one?
The InChIKey is HKINBFVWMSBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O/c1-2-3-6-15-9-11-16(12-10-15)29-20-13-19(26)24-22-21(20)25(30)18-8-5-4-7-17(18)23(22)27-14-28-24/h4-5,7-14,29H,2-3,6H2,1H3.
What are the key properties of 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one?
4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one has a molecular weight of 458.36 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-butylanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 3845105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).