ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate

C13H16F3N3O3 — CID 136741430

IUPACethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-5-3-4-6-19(8)12-17-9(13(14,15)16)7-10(20)18-12/h7-8H,2-6H2,1H3,(H,17,18,20)
InChIKeyYLDQNCMXNWZNMU-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.71
Rot. Bonds3

About ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate

ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate (PubChem CID 136741430) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate
PubChem CID136741430
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nameethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-5-3-4-6-19(8)12-17-9(13(14,15)16)7-10(20)18-12/h7-8H,2-6H2,1H3,(H,17,18,20)
InChIKeyYLDQNCMXNWZNMU-UHFFFAOYSA-N
XLogP1.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
CID 136741440
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 136219658
1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
CID 136740896
ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989713
ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989714
ethyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate (CID 136741430) is ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate?
The InChIKey is YLDQNCMXNWZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-2-22-11(21)8-5-3-4-6-19(8)12-17-9(13(14,15)16)7-10(20)18-12/h7-8H,2-6H2,1H3,(H,17,18,20).
What are the key properties of ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate?
ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylate is sourced from PubChem (CID 136741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).