ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate

C12H13N5O7 — CID 135456371

IUPACethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=N[N+](=O)[O-])NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N5O7/c1-3-23-11(18)9-6(2)13-12(15-17(21)22)14-10(9)7-4-5-8(24-7)16(19)20/h4-5,10H,3H2,1-2H3,(H2,13,14,15)
InChIKeyCDIFCCBCWMCEGR-UHFFFAOYSA-N
MW339.26 g/mol
LogP0.81
Rot. Bonds5

About ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 135456371) has the molecular formula C12H13N5O7 and a molecular weight of 339.26 g/mol. Its IUPAC name is ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID135456371
Molecular FormulaC12H13N5O7
Molecular Weight339.26 g/mol
Exact Mass339.08
IUPAC Nameethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=N[N+](=O)[O-])NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N5O7/c1-3-23-11(18)9-6(2)13-12(15-17(21)22)14-10(9)7-4-5-8(24-7)16(19)20/h4-5,10H,3H2,1-2H3,(H2,13,14,15)
InChIKeyCDIFCCBCWMCEGR-UHFFFAOYSA-N
XLogP0.81
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 40647352
ethyl (4S)-4-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92860981
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895794
ethyl (4R)-6-methyl-4-[5-(4-methylphenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95185342
ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
CID 91422778
methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 2962641
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652190
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061700
5-O-[2-(2,3-dihydro-1H-isoindol-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 157121291

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 135456371) is ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=N[N+](=O)[O-])NC1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CDIFCCBCWMCEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O7/c1-3-23-11(18)9-6(2)13-12(15-17(21)22)14-10(9)7-4-5-8(24-7)16(19)20/h4-5,10H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 339.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).