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

C21H18BrN3O — CID 1068791

IUPAC4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one
SMILESO=C1c2ccccc2-c2ncnc3c(Br)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C21H18BrN3O/c22-15-10-16(25-12-6-2-1-3-7-12)17-18-19(23-11-24-20(15)18)13-8-4-5-9-14(13)21(17)26/h4-5,8-12,25H,1-3,6-7H2
InChIKeyRHGBOLSOUMFFPD-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.35
Rot. Bonds2

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

4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one (PubChem CID 1068791) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one
PubChem CID1068791
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one
SMILESO=C1c2ccccc2-c2ncnc3c(Br)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C21H18BrN3O/c22-15-10-16(25-12-6-2-1-3-7-12)17-18-19(23-11-24-20(15)18)13-8-4-5-9-14(13)21(17)26/h4-5,8-12,25H,1-3,6-7H2
InChIKeyRHGBOLSOUMFFPD-UHFFFAOYSA-N
XLogP5.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.35
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-(cyclohexylamino)benzo[e]perimidin-7-one?
The IUPAC name of 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one (CID 1068791) is 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one.
What is the SMILES notation for 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one?
The canonical SMILES for 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one is O=C1c2ccccc2-c2ncnc3c(Br)cc(NC4CCCCC4)c1c23.
What is the InChIKey of 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one?
The InChIKey is RHGBOLSOUMFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-15-10-16(25-12-6-2-1-3-7-12)17-18-19(23-11-24-20(15)18)13-8-4-5-9-14(13)21(17)26/h4-5,8-12,25H,1-3,6-7H2.
What are the key properties of 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one?
4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one has a molecular weight of 408.30 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(cyclohexylamino)benzo[e]perimidin-7-one is sourced from PubChem (CID 1068791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).