ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C17H27N3O2 — CID 126849604

IUPACethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(C)(C)CC)ncn2)CC1
InChIInChI=1S/C17H27N3O2/c1-5-17(3,4)14-11-15(19-12-18-14)20-9-7-13(8-10-20)16(21)22-6-2/h11-13H,5-10H2,1-4H3
InChIKeyVETMXMBPGWEEOP-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.94
Rot. Bonds5

About ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 126849604) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID126849604
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(C)(C)CC)ncn2)CC1
InChIInChI=1S/C17H27N3O2/c1-5-17(3,4)14-11-15(19-12-18-14)20-9-7-13(8-10-20)16(21)22-6-2/h11-13H,5-10H2,1-4H3
InChIKeyVETMXMBPGWEEOP-UHFFFAOYSA-N
XLogP2.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740
ethyl 1-[6-(oxan-4-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126850161
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-(3-methylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 42872770
ethyl 1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 66334132
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate
CID 162376577
ethyl 1-[5-(2-aminopropyl)-2-pyridinyl]piperidine-4-carboxylate
CID 170891147
ethyl 1-[5-(2-aminobutyl)-2-pyridinyl]piperidine-4-carboxylate
CID 170888915
tert-butyl N-methyl-N-[1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]azetidin-3-yl]carbamate
CID 126849602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 126849604) is ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(C)(C)CC)ncn2)CC1.
What is the InChIKey of ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is VETMXMBPGWEEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-17(3,4)14-11-15(19-12-18-14)20-9-7-13(8-10-20)16(21)22-6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 126849604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).