4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid

C15H15N3O3 — CID 10731842

IUPAC4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCO/N=C(\c1ccccc1)c1ccncn1
InChIInChI=1S/C15H15N3O3/c19-14(20)7-4-10-21-18-15(12-5-2-1-3-6-12)13-8-9-16-11-17-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)/b18-15+
InChIKeyOAZXNLJANVHRRH-OBGWFSINSA-N
MW285.30 g/mol
LogP2.11
Rot. Bonds7

About 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid

4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid (PubChem CID 10731842) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
PubChem CID10731842
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCO/N=C(\c1ccccc1)c1ccncn1
InChIInChI=1S/C15H15N3O3/c19-14(20)7-4-10-21-18-15(12-5-2-1-3-6-12)13-8-9-16-11-17-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)/b18-15+
InChIKeyOAZXNLJANVHRRH-OBGWFSINSA-N
XLogP2.11
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.11
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'}

Analyze 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
CID 10762387
4-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
CID 10684529
5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 23276767
(E)-N-butoxy-1-phenyl-1-pyridazin-3-ylmethanimine
CID 10753511
N-(2-phenoxyethoxy)-1-phenyl-1-pyridin-4-ylmethanimine
CID 173361328
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
CID 137238629
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
CID 85079634
benzoic acid;pyrimidine-4-carboxamide
CID 174949341

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid (CID 10731842) is 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid is O=C(O)CCCO/N=C(\c1ccccc1)c1ccncn1.
What is the InChIKey of 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid?
The InChIKey is OAZXNLJANVHRRH-OBGWFSINSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14(20)7-4-10-21-18-15(12-5-2-1-3-6-12)13-8-9-16-11-17-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)/b18-15+.
What are the key properties of 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid?
4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid is sourced from PubChem (CID 10731842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).