ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

C12H16N4O5 — CID 135678120

IUPACethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O5/c1-2-21-12(18)8-4-3-5-15(6-8)10-9(16(19)20)11(17)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,17)
InChIKeyLTWCBWQMLFICNT-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.46
Rot. Bonds4

About ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate

ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 135678120) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID135678120
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Nameethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O5/c1-2-21-12(18)8-4-3-5-15(6-8)10-9(16(19)20)11(17)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,17)
InChIKeyLTWCBWQMLFICNT-UHFFFAOYSA-N
XLogP0.46
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 135568298
ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135678119
methyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135709668
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate
CID 136989705

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate (CID 135678120) is ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc[nH]c(=O)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is LTWCBWQMLFICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-2-21-12(18)8-4-3-5-15(6-8)10-9(16(19)20)11(17)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,17).
What are the key properties of ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate?
ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-nitro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 135678120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).