5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid

C16H17N3O3 — CID 10637871

IUPAC5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\c1ccccc1)c1cncnc1
InChIInChI=1S/C16H17N3O3/c20-15(21)8-4-5-9-22-19-16(13-6-2-1-3-7-13)14-10-17-12-18-11-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,20,21)/b19-16+
InChIKeyIJWRPCVIESFTGA-KNTRCKAVSA-N
MW299.33 g/mol
LogP2.50
Rot. Bonds8

About 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid

5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid (PubChem CID 10637871) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid
PubChem CID10637871
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\c1ccccc1)c1cncnc1
InChIInChI=1S/C16H17N3O3/c20-15(21)8-4-5-9-22-19-16(13-6-2-1-3-7-13)14-10-17-12-18-11-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,20,21)/b19-16+
InChIKeyIJWRPCVIESFTGA-KNTRCKAVSA-N
XLogP2.50
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid?
The IUPAC name of 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid (CID 10637871) is 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid.
What is the SMILES notation for 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid?
The canonical SMILES for 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid is O=C(O)CCCCO/N=C(\c1ccccc1)c1cncnc1.
What is the InChIKey of 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid?
The InChIKey is IJWRPCVIESFTGA-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)8-4-5-9-22-19-16(13-6-2-1-3-7-13)14-10-17-12-18-11-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,20,21)/b19-16+.
What are the key properties of 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid?
5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxypentanoic acid is sourced from PubChem (CID 10637871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).