ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate

C23H34N4O4 — CID 142926648

IUPACethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(O/C(=C/C=C(\C)CCC(C)=O)CC)c2N)CC1
InChIInChI=1S/C23H34N4O4/c1-5-19(10-8-16(3)7-9-17(4)28)31-22-20(24)21(25-15-26-22)27-13-11-18(12-14-27)23(29)30-6-2/h8,10,15,18H,5-7,9,11-14,24H2,1-4H3/b16-8+,19-10+
InChIKeyAPAXNINYGGPTMM-XMARPPDUSA-N
MW430.55 g/mol
LogP3.83
Rot. Bonds10

About ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 142926648) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID142926648
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nameethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(O/C(=C/C=C(\C)CCC(C)=O)CC)c2N)CC1
InChIInChI=1S/C23H34N4O4/c1-5-19(10-8-16(3)7-9-17(4)28)31-22-20(24)21(25-15-26-22)27-13-11-18(12-14-27)23(29)30-6-2/h8,10,15,18H,5-7,9,11-14,24H2,1-4H3/b16-8+,19-10+
InChIKeyAPAXNINYGGPTMM-XMARPPDUSA-N
XLogP3.83
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[5-amino-6-(2,5-dimethylpyrazol-3-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216573
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
ethyl 1-(5-amino-6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxylate
CID 19142197
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142199
methyl 1-(6-amino-5-ethylpyrimidin-4-yl)piperidine-4-carboxylate
CID 141092846
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
ethyl 1-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142167
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
methyl 1-(5-amino-6-cyclohexyloxypyrimidin-4-yl)piperidine-4-carboxylate
CID 19154024

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate (CID 142926648) is ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(O/C(=C/C=C(\C)CCC(C)=O)CC)c2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is APAXNINYGGPTMM-XMARPPDUSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-5-19(10-8-16(3)7-9-17(4)28)31-22-20(24)21(25-15-26-22)27-13-11-18(12-14-27)23(29)30-6-2/h8,10,15,18H,5-7,9,11-14,24H2,1-4H3/b16-8+,19-10+.
What are the key properties of ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-[(3E,5E)-6-methyl-9-oxodeca-3,5-dien-3-yl]oxypyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 142926648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).