[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate

C16H16N2O4 — CID 10040442

IUPAC[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate
SMILESCc1cn(C/C=C\COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O4/c1-12-11-18(16(21)17-14(12)19)9-5-6-10-22-15(20)13-7-3-2-4-8-13/h2-8,11H,9-10H2,1H3,(H,17,19,21)/b6-5-
InChIKeyBHBWPKZQOWJAGH-WAYWQWQTSA-N
MW300.31 g/mol
LogP1.26
Rot. Bonds5

About [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate

[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate (PubChem CID 10040442) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate
PubChem CID10040442
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate
SMILESCc1cn(C/C=C\COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O4/c1-12-11-18(16(21)17-14(12)19)9-5-6-10-22-15(20)13-7-3-2-4-8-13/h2-8,11H,9-10H2,1H3,(H,17,19,21)/b6-5-
InChIKeyBHBWPKZQOWJAGH-WAYWQWQTSA-N
XLogP1.26
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The IUPAC name of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate (CID 10040442) is [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate.
What is the SMILES notation for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The canonical SMILES for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate is Cc1cn(C/C=C\COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The InChIKey is BHBWPKZQOWJAGH-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-12-11-18(16(21)17-14(12)19)9-5-6-10-22-15(20)13-7-3-2-4-8-13/h2-8,11H,9-10H2,1H3,(H,17,19,21)/b6-5-.
What are the key properties of [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate has a molecular weight of 300.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate is sourced from PubChem (CID 10040442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).