ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C18H28N6O5 — CID 3717283

IUPACethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyZOSFFXPZNDUBEA-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 3717283) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID3717283
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Nameethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyZOSFFXPZNDUBEA-UHFFFAOYSA-N
XLogP2.03
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-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 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 3717283) is ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZOSFFXPZNDUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3717283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).