methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C12H13N3O6 — CID 2896228

IUPACmethyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O6/c1-6-9(11(16)20-3)10(13-12(17)14(6)2)7-4-5-8(21-7)15(18)19/h4-5,10H,1-3H3,(H,13,17)
InChIKeyRGZGSTBIAFBXGZ-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.33
Rot. Bonds3

About methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2896228) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2896228
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Namemethyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O6/c1-6-9(11(16)20-3)10(13-12(17)14(6)2)7-4-5-8(21-7)15(18)19/h4-5,10H,1-3H3,(H,13,17)
InChIKeyRGZGSTBIAFBXGZ-UHFFFAOYSA-N
XLogP1.33
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2896228) is methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RGZGSTBIAFBXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-6-9(11(16)20-3)10(13-12(17)14(6)2)7-4-5-8(21-7)15(18)19/h4-5,10H,1-3H3,(H,13,17).
What are the key properties of methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2896228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).