ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

C23H17N5O4 — CID 168572048

IUPACethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)ccc2o1
InChIInChI=1S/C23H17N5O4/c1-2-31-22(30)19-11-16-10-14(8-9-18(16)32-19)13-25-28-23-26-20(15-6-4-3-5-7-15)17(12-24)21(29)27-23/h3-11,13H,2H2,1H3,(H2,26,27,28,29)
InChIKeyRFWBLNXJFYTTAO-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.68
Rot. Bonds6

About ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (PubChem CID 168572048) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
PubChem CID168572048
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Nameethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)ccc2o1
InChIInChI=1S/C23H17N5O4/c1-2-31-22(30)19-11-16-10-14(8-9-18(16)32-19)13-25-28-23-26-20(15-6-4-3-5-7-15)17(12-24)21(29)27-23/h3-11,13H,2H2,1H3,(H2,26,27,28,29)
InChIKeyRFWBLNXJFYTTAO-UHFFFAOYSA-N
XLogP3.68
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate 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 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (CID 168572048) is ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)ccc2o1.
What is the InChIKey of ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is RFWBLNXJFYTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-2-31-22(30)19-11-16-10-14(8-9-18(16)32-19)13-25-28-23-26-20(15-6-4-3-5-7-15)17(12-24)21(29)27-23/h3-11,13H,2H2,1H3,(H2,26,27,28,29).
What are the key properties of ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 168572048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).