ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C17H25N3O4S — CID 135398928

IUPACethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H25N3O4S/c1-3-5-13-10-14(21)19-17(18-13)25-11-15(22)20-8-6-12(7-9-20)16(23)24-4-2/h10,12H,3-9,11H2,1-2H3,(H,18,19,21)
InChIKeyCGWKZHQHNPVJSB-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.62
Rot. Bonds7

About ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 135398928) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID135398928
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nameethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H25N3O4S/c1-3-5-13-10-14(21)19-17(18-13)25-11-15(22)20-8-6-12(7-9-20)16(23)24-4-2/h10,12H,3-9,11H2,1-2H3,(H,18,19,21)
InChIKeyCGWKZHQHNPVJSB-UHFFFAOYSA-N
XLogP1.62
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 135398928) is ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is CGWKZHQHNPVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-5-13-10-14(21)19-17(18-13)25-11-15(22)20-8-6-12(7-9-20)16(23)24-4-2/h10,12H,3-9,11H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135398928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).