ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate

C16H19N3O2S — CID 171989103

IUPACethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(-c3cccs3)n2)C1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)12-5-3-9-19(11-12)16-17-8-7-13(18-16)14-6-4-10-22-14/h4,6-8,10,12H,2-3,5,9,11H2,1H3
InChIKeyCYZYTQSXVZATFR-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.98
Rot. Bonds4

About ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate

ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate (PubChem CID 171989103) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
PubChem CID171989103
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(-c3cccs3)n2)C1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)12-5-3-9-19(11-12)16-17-8-7-13(18-16)14-6-4-10-22-14/h4,6-8,10,12H,2-3,5,9,11H2,1H3
InChIKeyCYZYTQSXVZATFR-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
2-pyrrolidin-1-yl-4-thiophen-2-ylpyrimidine
CID 51371047
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate
CID 51595573
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 54581236
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate (CID 171989103) is ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nccc(-c3cccs3)n2)C1.
What is the InChIKey of ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The InChIKey is CYZYTQSXVZATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-15(20)12-5-3-9-19(11-12)16-17-8-7-13(18-16)14-6-4-10-22-14/h4,6-8,10,12H,2-3,5,9,11H2,1H3.
What are the key properties of ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate?
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 171989103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).