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

C16H23N3O4S — CID 135763426

IUPACmethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OC)CC2)n1
InChIInChI=1S/C16H23N3O4S/c1-3-4-12-9-13(20)18-16(17-12)24-10-14(21)19-7-5-11(6-8-19)15(22)23-2/h9,11H,3-8,10H2,1-2H3,(H,17,18,20)
InChIKeyCNEWYXLWOYBMOL-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.23
Rot. Bonds6

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

methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 135763426) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID135763426
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Namemethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OC)CC2)n1
InChIInChI=1S/C16H23N3O4S/c1-3-4-12-9-13(20)18-16(17-12)24-10-14(21)19-7-5-11(6-8-19)15(22)23-2/h9,11H,3-8,10H2,1-2H3,(H,17,18,20)
InChIKeyCNEWYXLWOYBMOL-UHFFFAOYSA-N
XLogP1.23
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 135763426) is methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 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)OC)CC2)n1.
What is the InChIKey of methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is CNEWYXLWOYBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-4-12-9-13(20)18-16(17-12)24-10-14(21)19-7-5-11(6-8-19)15(22)23-2/h9,11H,3-8,10H2,1-2H3,(H,17,18,20).
What are the key properties of methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135763426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).