[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H12N4O8 — CID 2350896

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C13H12N4O8/c1-15-10(14)9(11(19)16(2)13(15)21)6(18)5-24-12(20)7-3-4-8(25-7)17(22)23/h3-4H,5,14H2,1-2H3
InChIKeyGAMIDRHJWDAQLK-UHFFFAOYSA-N
MW352.26 g/mol
LogP-0.79
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2350896) has the molecular formula C13H12N4O8 and a molecular weight of 352.26 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2350896
Molecular FormulaC13H12N4O8
Molecular Weight352.26 g/mol
Exact Mass352.07
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C13H12N4O8/c1-15-10(14)9(11(19)16(2)13(15)21)6(18)5-24-12(20)7-3-4-8(25-7)17(22)23/h3-4H,5,14H2,1-2H3
InChIKeyGAMIDRHJWDAQLK-UHFFFAOYSA-N
XLogP-0.79
TPSA169.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2084008
Ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 2089487
ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25162771
Methyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)furan-2-carboxylate
CID 10125264
5-Fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,4-dioxopyrimidine-1-carboxylic acid
CID 175190513
5-Fluoro-3-[(5-nitrofuran-2-yl)methoxycarbonyl]-2,6-dioxopyrimidine-1-carboxylic acid
CID 175190515
Bis[(5-nitrofuran-2-yl)methyl] 5-fluoro-2,4-dioxopyrimidine-1,3-dicarboxylate
CID 175697972
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 26726765
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2415701
[2-(Ethylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2430488
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2491159
[2-(Butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2494627

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2350896) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is GAMIDRHJWDAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O8/c1-15-10(14)9(11(19)16(2)13(15)21)6(18)5-24-12(20)7-3-4-8(25-7)17(22)23/h3-4H,5,14H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 352.26 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2350896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).