ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate

C16H16N4O3 — CID 135677438

IUPACethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(\C)O
InChIInChI=1S/C16H16N4O3/c1-3-23-16(22)13(11(2)21)10-19-14-6-9-18-15(20-14)12-4-7-17-8-5-12/h4-10,21H,3H2,1-2H3/b13-11+,19-10+
InChIKeyRFNMXSSRLWEQJT-NPKSDTGWSA-N
MW312.33 g/mol
LogP2.64
Rot. Bonds5

About ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate (PubChem CID 135677438) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate
PubChem CID135677438
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(\C)O
InChIInChI=1S/C16H16N4O3/c1-3-23-16(22)13(11(2)21)10-19-14-6-9-18-15(20-14)12-4-7-17-8-5-12/h4-10,21H,3H2,1-2H3/b13-11+,19-10+
InChIKeyRFNMXSSRLWEQJT-NPKSDTGWSA-N
XLogP2.64
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate (CID 135677438) is ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate is CCOC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate?
The InChIKey is RFNMXSSRLWEQJT-NPKSDTGWSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-23-16(22)13(11(2)21)10-19-14-6-9-18-15(20-14)12-4-7-17-8-5-12/h4-10,21H,3H2,1-2H3/b13-11+,19-10+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate has a molecular weight of 312.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate is sourced from PubChem (CID 135677438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).