ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C12H17N3O2 — CID 7009191

IUPACethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H17N3O2/c1-2-17-11(16)10-4-8-15(9-5-10)12-13-6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyQMAXUUVHHTYNHC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.26
Rot. Bonds3

About ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 7009191) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID7009191
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H17N3O2/c1-2-17-11(16)10-4-8-15(9-5-10)12-13-6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyQMAXUUVHHTYNHC-UHFFFAOYSA-N
XLogP1.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 7009191) is ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is QMAXUUVHHTYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-17-11(16)10-4-8-15(9-5-10)12-13-6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 7009191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).