ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H17N3O6 — CID 2726163

IUPACethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17N3O6/c1-3-26-17(22)15-10(2)19-18(23)20-16(15)14-9-8-13(27-14)11-4-6-12(7-5-11)21(24)25/h4-9,16H,3H2,1-2H3,(H2,19,20,23)
InChIKeyXGOKBEBIMVFHLD-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.05
Rot. Bonds5

About ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2726163) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2726163
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Nameethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17N3O6/c1-3-26-17(22)15-10(2)19-18(23)20-16(15)14-9-8-13(27-14)11-4-6-12(7-5-11)21(24)25/h4-9,16H,3H2,1-2H3,(H2,19,20,23)
InChIKeyXGOKBEBIMVFHLD-UHFFFAOYSA-N
XLogP3.05
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
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 ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2726163) is ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XGOKBEBIMVFHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-3-26-17(22)15-10(2)19-18(23)20-16(15)14-9-8-13(27-14)11-4-6-12(7-5-11)21(24)25/h4-9,16H,3H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2726163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).