methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate

C14H13N3O5 — CID 2222899

IUPACmethyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)n(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H13N3O5/c1-17-12(19)10(11(18)16-14(17)21)7-15-9-5-3-8(4-6-9)13(20)22-2/h3-7,19H,1-2H3,(H,16,18,21)/b15-7+
InChIKeyLDURZCALMBTULT-VIZOYTHASA-N
MW303.27 g/mol
LogP0.32
Rot. Bonds3

About methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate

methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 2222899) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
PubChem CID2222899
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)n(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H13N3O5/c1-17-12(19)10(11(18)16-14(17)21)7-15-9-5-3-8(4-6-9)13(20)22-2/h3-7,19H,1-2H3,(H,16,18,21)/b15-7+
InChIKeyLDURZCALMBTULT-VIZOYTHASA-N
XLogP0.32
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate (CID 2222899) is methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2c(O)n(C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate?
The InChIKey is LDURZCALMBTULT-VIZOYTHASA-N. The full InChI is InChI=1S/C14H13N3O5/c1-17-12(19)10(11(18)16-14(17)21)7-15-9-5-3-8(4-6-9)13(20)22-2/h3-7,19H,1-2H3,(H,16,18,21)/b15-7+.
What are the key properties of methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate?
methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 303.27 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 2222899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).