ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate

C21H20N4O7 — CID 58216396

IUPACethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc4oc(=O)ccc4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H20N4O7/c1-2-30-21(27)13-7-9-24(10-8-13)19-18(25(28)29)20(23-12-22-19)31-15-4-5-16-14(11-15)3-6-17(26)32-16/h3-6,11-13H,2,7-10H2,1H3
InChIKeyACKWFBJMZXIXLI-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216396) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216396
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Nameethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc4oc(=O)ccc4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H20N4O7/c1-2-30-21(27)13-7-9-24(10-8-13)19-18(25(28)29)20(23-12-22-19)31-15-4-5-16-14(11-15)3-6-17(26)32-16/h3-6,11-13H,2,7-10H2,1H3
InChIKeyACKWFBJMZXIXLI-UHFFFAOYSA-N
XLogP3.06
TPSA137.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate (CID 58216396) is ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc4oc(=O)ccc4c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ACKWFBJMZXIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-2-30-21(27)13-7-9-24(10-8-13)19-18(25(28)29)20(23-12-22-19)31-15-4-5-16-14(11-15)3-6-17(26)32-16/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).