1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate

C16H14N2O6 — CID 122466930

IUPAC1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cc(=O)[nH]c(=O)[nH]1)OCc1ccccc1
InChIInChI=1S/C16H14N2O6/c19-13-8-12(17-16(22)18-13)10-24-15(21)7-6-14(20)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)/b7-6+
InChIKeyNLXJVQLJCMSZSF-VOTSOKGWSA-N
MW330.30 g/mol
LogP0.41
Rot. Bonds6

About 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate

1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate (PubChem CID 122466930) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
PubChem CID122466930
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cc(=O)[nH]c(=O)[nH]1)OCc1ccccc1
InChIInChI=1S/C16H14N2O6/c19-13-8-12(17-16(22)18-13)10-24-15(21)7-6-14(20)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)/b7-6+
InChIKeyNLXJVQLJCMSZSF-VOTSOKGWSA-N
XLogP0.41
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate with MolForge

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Related Compounds

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate
CID 122482230
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122607115

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate (CID 122466930) is 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1cc(=O)[nH]c(=O)[nH]1)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The InChIKey is NLXJVQLJCMSZSF-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-13-8-12(17-16(22)18-13)10-24-15(21)7-6-14(20)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)/b7-6+.
What are the key properties of 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate has a molecular weight of 330.30 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122466930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).