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

C16H16N2O4 — CID 6480423

IUPAC[(E)-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-AATRIKPKSA-N
MW300.31 g/mol
LogP1.26
Rot. Bonds5

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

[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate (PubChem CID 6480423) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate
PubChem CID6480423
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[(E)-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-AATRIKPKSA-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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Related Compounds

Thymidine, 3'-benzoate
CID 11035380
2-[1-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxyethoxy]-3-hydroxypropyl benzoate
CID 3238902
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
2-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]ethyl 3-(trifluoromethyl)benzenecarboxylate
CID 1483603
2-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]ethyl 4-methylbenzenecarboxylate
CID 1483604
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2092416
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 2094605
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 2096247
methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
CID 4853647
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2115812

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate (CID 6480423) is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The canonical SMILES for [(E)-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 [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
The InChIKey is BHBWPKZQOWJAGH-AATRIKPKSA-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 [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate?
[(E)-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 [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate is sourced from PubChem (CID 6480423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).