bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate

C20H24N4O10 — CID 27922681

IUPACbis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)NC(=O)NC1
InChIInChI=1S/C20H24N4O10/c1-3-31-17(27)11-7-21-19(29)23-13(11)9-33-15(25)5-6-16(26)34-10-14-12(18(28)32-4-2)8-22-20(30)24-14/h5-6H,3-4,7-10H2,1-2H3,(H2,21,23,29)(H2,22,24,30)/b6-5+
InChIKeyFHPXQSCGXPUVHF-AATRIKPKSA-N
MW480.43 g/mol
LogP-1.11
Rot. Bonds10

About bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate

bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate (PubChem CID 27922681) has the molecular formula C20H24N4O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
PubChem CID27922681
Molecular FormulaC20H24N4O10
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Namebis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)NC(=O)NC1
InChIInChI=1S/C20H24N4O10/c1-3-31-17(27)11-7-21-19(29)23-13(11)9-33-15(25)5-6-16(26)34-10-14-12(18(28)32-4-2)8-22-20(30)24-14/h5-6H,3-4,7-10H2,1-2H3,(H2,21,23,29)(H2,22,24,30)/b6-5+
InChIKeyFHPXQSCGXPUVHF-AATRIKPKSA-N
XLogP-1.11
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate (CID 27922681) is bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate is CCOC(=O)C1=C(COC(=O)/C=C/C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)NC(=O)NC1.
What is the InChIKey of bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
The InChIKey is FHPXQSCGXPUVHF-AATRIKPKSA-N. The full InChI is InChI=1S/C20H24N4O10/c1-3-31-17(27)11-7-21-19(29)23-13(11)9-33-15(25)5-6-16(26)34-10-14-12(18(28)32-4-2)8-22-20(30)24-14/h5-6H,3-4,7-10H2,1-2H3,(H2,21,23,29)(H2,22,24,30)/b6-5+.
What are the key properties of bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate?
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate has a molecular weight of 480.43 g/mol, XLogP of -1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 27922681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).