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

C15H21N3O4S — CID 135813520

IUPACethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(C)cc(=O)[nH]2)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(21)11-4-6-18(7-5-11)13(20)9-23-15-16-10(2)8-12(19)17-15/h8,11H,3-7,9H2,1-2H3,(H,16,17,19)
InChIKeyVMJGSNAIXCKDCZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.97
Rot. Bonds5

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

ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 135813520) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID135813520
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(C)cc(=O)[nH]2)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(21)11-4-6-18(7-5-11)13(20)9-23-15-16-10(2)8-12(19)17-15/h8,11H,3-7,9H2,1-2H3,(H,16,17,19)
InChIKeyVMJGSNAIXCKDCZ-UHFFFAOYSA-N
XLogP0.97
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 135813520) is ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc(C)cc(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is VMJGSNAIXCKDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-22-14(21)11-4-6-18(7-5-11)13(20)9-23-15-16-10(2)8-12(19)17-15/h8,11H,3-7,9H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135813520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).