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

C12H8N3O5- — CID 2303609

IUPAC4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/p-1/b13-5+
InChIKeyVUFHEIJMZSQQIR-WLRTZDKTSA-M
MW274.21 g/mol
LogP-1.12
Rot. Bonds3

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

4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 2303609) has the molecular formula C12H8N3O5- and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Name4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
PubChem CID2303609
Molecular FormulaC12H8N3O5-
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC Name4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
SMILESO=C([O-])c1ccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/p-1/b13-5+
InChIKeyVUFHEIJMZSQQIR-WLRTZDKTSA-M
XLogP-1.12
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-1.12
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

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
5-[(3,5-difluorophenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2288826
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
CID 2289598
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
6-hydroxy-5-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)iminomethyl]-1H-pyrimidine-2,4-dione
CID 171982597
6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
CID 135847275
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 3248071
terephthalate;vanadium(4+)
CID 157213578
N,N-diethyl-4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 137075354
5-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135455393

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate (CID 2303609) is 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate is O=C([O-])c1ccc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
The InChIKey is VUFHEIJMZSQQIR-WLRTZDKTSA-M. The full InChI is InChI=1S/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/p-1/b13-5+.
What are the key properties of 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate?
4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 274.21 g/mol, XLogP of -1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 2303609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).