4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine

C24H19FN4O — CID 89175581

IUPAC4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccccc3)n2)=C\C1=C(\OC)c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O/c1-30-23(16-7-10-18(25)11-8-16)20-15-17(9-12-21(20)26)22-13-14-27-24(29-22)28-19-5-3-2-4-6-19/h2-15,26H,1H3,(H,27,28,29)/b23-20-,26-21+
InChIKeyKGWJGGIRMNCGTI-SVWANLHPSA-N
MW398.44 g/mol
LogP5.39
Rot. Bonds5

About 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine

4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine (PubChem CID 89175581) has the molecular formula C24H19FN4O and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine
PubChem CID89175581
Molecular FormulaC24H19FN4O
Molecular Weight398.44 g/mol
Exact Mass398.15
IUPAC Name4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccccc3)n2)=C\C1=C(\OC)c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O/c1-30-23(16-7-10-18(25)11-8-16)20-15-17(9-12-21(20)26)22-13-14-27-24(29-22)28-19-5-3-2-4-6-19/h2-15,26H,1H3,(H,27,28,29)/b23-20-,26-21+
InChIKeyKGWJGGIRMNCGTI-SVWANLHPSA-N
XLogP5.39
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine (CID 89175581) is 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine is [H]/N=C1\C=CC(c2ccnc(Nc3ccccc3)n2)=C\C1=C(\OC)c1ccc(F)cc1.
What is the InChIKey of 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is KGWJGGIRMNCGTI-SVWANLHPSA-N. The full InChI is InChI=1S/C24H19FN4O/c1-30-23(16-7-10-18(25)11-8-16)20-15-17(9-12-21(20)26)22-13-14-27-24(29-22)28-19-5-3-2-4-6-19/h2-15,26H,1H3,(H,27,28,29)/b23-20-,26-21+.
What are the key properties of 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine?
4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 398.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 89175581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).