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

C12H13N3O6 — CID 4830526

IUPACethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O6/c1-3-20-11(16)9-6(2)13-12(17)14-10(9)7-4-5-8(21-7)15(18)19/h4-5,10H,3H2,1-2H3,(H2,13,14,17)
InChIKeyFHOKFVAYOYZYJM-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.38
Rot. Bonds4

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

ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4830526) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4830526
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nameethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O6/c1-3-20-11(16)9-6(2)13-12(17)14-10(9)7-4-5-8(21-7)15(18)19/h4-5,10H,3H2,1-2H3,(H2,13,14,17)
InChIKeyFHOKFVAYOYZYJM-UHFFFAOYSA-N
XLogP1.38
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.38
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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Related Compounds

Methyl 4-(2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2867529
Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 613506
2-Methoxyethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3370723
Methylethyl 6-(2-furyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
CID 2748294
(S)-6-Methyl-4-(5-methyl-furan-2-yl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid isopropyl ester
CID 725691
2-methylpropyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748296
5-Pyrimidinecarboxylicacid,4-(2-furanyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-,1-methylpropylester(9CI)
CID 2748297
Ethyl 6-methyl-4-(5-methylfuran-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2817094
Methyl 1,6-dimethyl-4-(5-nitrofuran-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2896228
propan-2-yl 6-methyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917545
propyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 15524546
ethyl 6-ethyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 72546298

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4830526) is ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FHOKFVAYOYZYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-3-20-11(16)9-6(2)13-12(17)14-10(9)7-4-5-8(21-7)15(18)19/h4-5,10H,3H2,1-2H3,(H2,13,14,17).
What are the key properties of ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 1.38, 4 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-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4830526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).