4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol

C18H15N3O — CID 155563020

IUPAC4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol
SMILESNc1cccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)c1
InChIInChI=1S/C18H15N3O/c19-15-4-1-3-13(11-15)5-6-14-7-8-17(22)16(12-14)18-20-9-2-10-21-18/h1-12,22H,19H2/b6-5+
InChIKeyUMTJRJCNYGUSEN-AATRIKPKSA-N
MW289.34 g/mol
LogP3.60
Rot. Bonds3

About 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol

4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol (PubChem CID 155563020) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol.

Molecular Properties

Compound Name4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol
PubChem CID155563020
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol
SMILESNc1cccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)c1
InChIInChI=1S/C18H15N3O/c19-15-4-1-3-13(11-15)5-6-14-7-8-17(22)16(12-14)18-20-9-2-10-21-18/h1-12,22H,19H2/b6-5+
InChIKeyUMTJRJCNYGUSEN-AATRIKPKSA-N
XLogP3.60
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol?
The IUPAC name of 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol (CID 155563020) is 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol.
What is the SMILES notation for 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol?
The canonical SMILES for 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol is Nc1cccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)c1.
What is the InChIKey of 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol?
The InChIKey is UMTJRJCNYGUSEN-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15N3O/c19-15-4-1-3-13(11-15)5-6-14-7-8-17(22)16(12-14)18-20-9-2-10-21-18/h1-12,22H,19H2/b6-5+.
What are the key properties of 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol?
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol has a molecular weight of 289.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyrimidin-2-ylphenol is sourced from PubChem (CID 155563020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).