ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

C12H17N5O4 — CID 2959861

IUPACethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O4/c1-2-21-12(18)8-3-5-16(6-4-8)11-9(17(19)20)10(13)14-7-15-11/h7-8H,2-6H2,1H3,(H2,13,14,15)
InChIKeyBFWXKKNBFMKCDS-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.75
Rot. Bonds4

About ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 2959861) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID2959861
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Nameethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O4/c1-2-21-12(18)8-3-5-16(6-4-8)11-9(17(19)20)10(13)14-7-15-11/h7-8H,2-6H2,1H3,(H2,13,14,15)
InChIKeyBFWXKKNBFMKCDS-UHFFFAOYSA-N
XLogP0.75
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (CID 2959861) is ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is BFWXKKNBFMKCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-21-12(18)8-3-5-16(6-4-8)11-9(17(19)20)10(13)14-7-15-11/h7-8H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 2959861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).