ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H23N3O3S — CID 46276919

IUPACethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C17H23N3O3S/c1-2-23-16(21)14-12(11-20-8-4-3-5-9-20)18-17(22)19-15(14)13-7-6-10-24-13/h6-7,10,15H,2-5,8-9,11H2,1H3,(H2,18,19,22)
InChIKeyZLWDEIFKOCCXEC-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46276919) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46276919
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1cccs1
InChIInChI=1S/C17H23N3O3S/c1-2-23-16(21)14-12(11-20-8-4-3-5-9-20)18-17(22)19-15(14)13-7-6-10-24-13/h6-7,10,15H,2-5,8-9,11H2,1H3,(H2,18,19,22)
InChIKeyZLWDEIFKOCCXEC-UHFFFAOYSA-N
XLogP2.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46276919) is ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZLWDEIFKOCCXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-2-23-16(21)14-12(11-20-8-4-3-5-9-20)18-17(22)19-15(14)13-7-6-10-24-13/h6-7,10,15H,2-5,8-9,11H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46276919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).