ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate

C12H17N3O3 — CID 136989655

IUPACethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-3-5-15(6-4-9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16)
InChIKeyFNVIUBIVBDAOMB-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.55
Rot. Bonds3

About ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 136989655) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID136989655
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9-3-5-15(6-4-9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16)
InChIKeyFNVIUBIVBDAOMB-UHFFFAOYSA-N
XLogP0.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 136989655) is ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is FNVIUBIVBDAOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-12(17)9-3-5-15(6-4-9)10-7-11(16)14-8-13-10/h7-9H,2-6H2,1H3,(H,13,14,16).
What are the key properties of ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.55, 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-1H-pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 136989655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).