5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one

C24H16ClN3O2 — CID 177437861

IUPAC5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one
SMILESO=C(c1ccccc1)c1cn(/N=C/c2ccc(Cl)cc2)c(=O)nc1-c1ccccc1
InChIInChI=1S/C24H16ClN3O2/c25-20-13-11-17(12-14-20)15-26-28-16-21(23(29)19-9-5-2-6-10-19)22(27-24(28)30)18-7-3-1-4-8-18/h1-16H/b26-15+
InChIKeyJTVJVQMAIJTDKW-CVKSISIWSA-N
MW413.86 g/mol
LogP4.68
Rot. Bonds5

About 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one

5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one (PubChem CID 177437861) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one.

Molecular Properties

Compound Name5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one
PubChem CID177437861
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one
SMILESO=C(c1ccccc1)c1cn(/N=C/c2ccc(Cl)cc2)c(=O)nc1-c1ccccc1
InChIInChI=1S/C24H16ClN3O2/c25-20-13-11-17(12-14-20)15-26-28-16-21(23(29)19-9-5-2-6-10-19)22(27-24(28)30)18-7-3-1-4-8-18/h1-16H/b26-15+
InChIKeyJTVJVQMAIJTDKW-CVKSISIWSA-N
XLogP4.68
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one?
The IUPAC name of 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one (CID 177437861) is 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one.
What is the SMILES notation for 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one?
The canonical SMILES for 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one is O=C(c1ccccc1)c1cn(/N=C/c2ccc(Cl)cc2)c(=O)nc1-c1ccccc1.
What is the InChIKey of 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one?
The InChIKey is JTVJVQMAIJTDKW-CVKSISIWSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c25-20-13-11-17(12-14-20)15-26-28-16-21(23(29)19-9-5-2-6-10-19)22(27-24(28)30)18-7-3-1-4-8-18/h1-16H/b26-15+.
What are the key properties of 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one?
5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one has a molecular weight of 413.86 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-1-[(E)-(4-chlorophenyl)methylideneamino]-4-phenylpyrimidin-2-one is sourced from PubChem (CID 177437861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).