methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate

C16H14N2O6 — CID 58914576

IUPACmethyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H14N2O6/c1-24-15(22)13(20)7-12(19)11-9-18(16(23)17-14(11)21)8-10-5-3-2-4-6-10/h2-7,9,19H,8H2,1H3,(H,17,21,23)/b12-7-
InChIKeyPOASDLDFXZGJDB-GHXNOFRVSA-N
MW330.30 g/mol
LogP0.23
Rot. Bonds5

About methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 58914576) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID58914576
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namemethyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H14N2O6/c1-24-15(22)13(20)7-12(19)11-9-18(16(23)17-14(11)21)8-10-5-3-2-4-6-10/h2-7,9,19H,8H2,1H3,(H,17,21,23)/b12-7-
InChIKeyPOASDLDFXZGJDB-GHXNOFRVSA-N
XLogP0.23
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

5-acetyl-1-benzylpyrimidine-2,4-dione
CID 3334243
1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79014884
3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
CID 158113541
1-benzyl-5-hydroxypyrimidine-2,4-dione
CID 130005673
methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74062198
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate (CID 58914576) is methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is POASDLDFXZGJDB-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-24-15(22)13(20)7-12(19)11-9-18(16(23)17-14(11)21)8-10-5-3-2-4-6-10/h2-7,9,19H,8H2,1H3,(H,17,21,23)/b12-7-.
What are the key properties of methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 330.30 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 58914576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).