ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C17H25N3O3 — CID 126850161

IUPACethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C3CCOCC3)ncn2)CC1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(21)14-3-7-20(8-4-14)16-11-15(18-12-19-16)13-5-9-22-10-6-13/h11-14H,2-10H2,1H3
InChIKeyRGJSZEFVXJIEEU-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.15
Rot. Bonds4

About ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 126850161) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID126850161
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nameethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C3CCOCC3)ncn2)CC1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(21)14-3-7-20(8-4-14)16-11-15(18-12-19-16)13-5-9-22-10-6-13/h11-14H,2-10H2,1H3
InChIKeyRGJSZEFVXJIEEU-UHFFFAOYSA-N
XLogP2.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126849604
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740
1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidin-4-amine
CID 126849299
ethyl 1-[6-(2-methylpropyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126849766
ethyl 1-[6-(4-methylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 42806339
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl 1-[6-(oxolan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849901
ethyl 1-[6-(3-methylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 42872770
1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-ol
CID 126848783
[1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 119064003
ethyl 1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 66334132

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 126850161) is ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C3CCOCC3)ncn2)CC1.
What is the InChIKey of ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is RGJSZEFVXJIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-23-17(21)14-3-7-20(8-4-14)16-11-15(18-12-19-16)13-5-9-22-10-6-13/h11-14H,2-10H2,1H3.
What are the key properties of ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 126850161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).