ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate

C15H15N3O5 — CID 1398530

IUPACethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\C)c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O5/c1-3-23-14(21)9-4-6-10(7-5-9)16-8(2)11-12(19)17-15(22)18-13(11)20/h4-7H,3H2,1-2H3,(H3,17,18,19,20,22)/b16-8+
InChIKeyMCSFDUSUOPTLIS-LZYBPNLTSA-N
MW317.30 g/mol
LogP1.09
Rot. Bonds4

About ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate

ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate (PubChem CID 1398530) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate
PubChem CID1398530
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(\C)c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O5/c1-3-23-14(21)9-4-6-10(7-5-9)16-8(2)11-12(19)17-15(22)18-13(11)20/h4-7H,3H2,1-2H3,(H3,17,18,19,20,22)/b16-8+
InChIKeyMCSFDUSUOPTLIS-LZYBPNLTSA-N
XLogP1.09
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate 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 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate?
The IUPAC name of ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate (CID 1398530) is ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate?
The canonical SMILES for ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate is CCOC(=O)c1ccc(/N=C(\C)c2c(O)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate?
The InChIKey is MCSFDUSUOPTLIS-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-3-23-14(21)9-4-6-10(7-5-9)16-8(2)11-12(19)17-15(22)18-13(11)20/h4-7H,3H2,1-2H3,(H3,17,18,19,20,22)/b16-8+.
What are the key properties of ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate?
ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate has a molecular weight of 317.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]benzoate is sourced from PubChem (CID 1398530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).