ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate

C14H13N3O5 — CID 4200499

IUPACethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H13N3O5/c1-2-22-13(20)8-4-3-5-9(6-8)15-7-10-11(18)16-14(21)17-12(10)19/h3-7H,2H2,1H3,(H3,16,17,18,19,21)/b15-7+
InChIKeyNLMCYCZDRNDBPL-VIZOYTHASA-N
MW303.27 g/mol
LogP0.70
Rot. Bonds4

About ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate

ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 4200499) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
PubChem CID4200499
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Nameethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H13N3O5/c1-2-22-13(20)8-4-3-5-9(6-8)15-7-10-11(18)16-14(21)17-12(10)19/h3-7H,2H2,1H3,(H3,16,17,18,19,21)/b15-7+
InChIKeyNLMCYCZDRNDBPL-VIZOYTHASA-N
XLogP0.70
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
CID 2289598
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 2303609
ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 135800763
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione
CID 4092805
ethyl 3-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoate
CID 4654429
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135784323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate (CID 4200499) is ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate is CCOC(=O)c1cccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The InChIKey is NLMCYCZDRNDBPL-VIZOYTHASA-N. The full InChI is InChI=1S/C14H13N3O5/c1-2-22-13(20)8-4-3-5-9(6-8)15-7-10-11(18)16-14(21)17-12(10)19/h3-7H,2H2,1H3,(H3,16,17,18,19,21)/b15-7+.
What are the key properties of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 303.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 4200499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).