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

C16H18N4O8 — CID 2084008

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N4O8/c1-8(2)6-19-13(17)12(14(22)18(3)16(19)24)9(21)7-27-15(23)10-4-5-11(28-10)20(25)26/h4-5,8H,6-7,17H2,1-3H3
InChIKeyVHNQORPGZFTBNO-UHFFFAOYSA-N
MW394.34 g/mol
LogP0.33
Rot. Bonds7

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2084008) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2084008
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N4O8/c1-8(2)6-19-13(17)12(14(22)18(3)16(19)24)9(21)7-27-15(23)10-4-5-11(28-10)20(25)26/h4-5,8H,6-7,17H2,1-3H3
InChIKeyVHNQORPGZFTBNO-UHFFFAOYSA-N
XLogP0.33
TPSA169.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 50.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2084008) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC(C)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-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is VHNQORPGZFTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8/c1-8(2)6-19-13(17)12(14(22)18(3)16(19)24)9(21)7-27-15(23)10-4-5-11(28-10)20(25)26/h4-5,8H,6-7,17H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 394.34 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2084008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).