6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid

C17H19N3O3 — CID 10781471

IUPAC6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid
SMILESO=C(O)CCCCCO/N=C(\c1ccccc1)c1ncccn1
InChIInChI=1S/C17H19N3O3/c21-15(22)10-5-2-6-13-23-20-16(14-8-3-1-4-9-14)17-18-11-7-12-19-17/h1,3-4,7-9,11-12H,2,5-6,10,13H2,(H,21,22)/b20-16+
InChIKeyFQXCBDAHDKNLMQ-CAPFRKAQSA-N
MW313.36 g/mol
LogP2.89
Rot. Bonds9

About 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid

6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid (PubChem CID 10781471) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid
PubChem CID10781471
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid
SMILESO=C(O)CCCCCO/N=C(\c1ccccc1)c1ncccn1
InChIInChI=1S/C17H19N3O3/c21-15(22)10-5-2-6-13-23-20-16(14-8-3-1-4-9-14)17-18-11-7-12-19-17/h1,3-4,7-9,11-12H,2,5-6,10,13H2,(H,21,22)/b20-16+
InChIKeyFQXCBDAHDKNLMQ-CAPFRKAQSA-N
XLogP2.89
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.89
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 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid?
The IUPAC name of 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid (CID 10781471) is 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid.
What is the SMILES notation for 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid?
The canonical SMILES for 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid is O=C(O)CCCCCO/N=C(\c1ccccc1)c1ncccn1.
What is the InChIKey of 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid?
The InChIKey is FQXCBDAHDKNLMQ-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15(22)10-5-2-6-13-23-20-16(14-8-3-1-4-9-14)17-18-11-7-12-19-17/h1,3-4,7-9,11-12H,2,5-6,10,13H2,(H,21,22)/b20-16+.
What are the key properties of 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid?
6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid is sourced from PubChem (CID 10781471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).