ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H15N3O8 — CID 25162771

IUPACethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])o2)NC(=O)NC1C
InChIInChI=1S/C14H15N3O8/c1-3-23-13(19)11-7(2)15-14(20)16-8(11)6-24-12(18)9-4-5-10(25-9)17(21)22/h4-5,7H,3,6H2,1-2H3,(H2,15,16,20)
InChIKeyVJDZDEKOSOSOFG-UHFFFAOYSA-N
MW353.29 g/mol
LogP0.86
Rot. Bonds6

About ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25162771) has the molecular formula C14H15N3O8 and a molecular weight of 353.29 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25162771
Molecular FormulaC14H15N3O8
Molecular Weight353.29 g/mol
Exact Mass353.09
IUPAC Nameethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])o2)NC(=O)NC1C
InChIInChI=1S/C14H15N3O8/c1-3-23-13(19)11-7(2)15-14(20)16-8(11)6-24-12(18)9-4-5-10(25-9)17(21)22/h4-5,7H,3,6H2,1-2H3,(H2,15,16,20)
InChIKeyVJDZDEKOSOSOFG-UHFFFAOYSA-N
XLogP0.86
TPSA150.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25162771) is ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])o2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VJDZDEKOSOSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O8/c1-3-23-13(19)11-7(2)15-14(20)16-8(11)6-24-12(18)9-4-5-10(25-9)17(21)22/h4-5,7H,3,6H2,1-2H3,(H2,15,16,20).
What are the key properties of ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 353.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25162771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).