ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate

C20H31N3O4S — CID 42739025

IUPACethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nc(CC)cc(=O)n2C)CC1
InChIInChI=1S/C20H31N3O4S/c1-4-16-14-18(25)22(3)20(21-16)28-13-7-6-8-17(24)23-11-9-15(10-12-23)19(26)27-5-2/h14-15H,4-13H2,1-3H3
InChIKeyHYUBGACDLRIVSQ-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.41
Rot. Bonds9

About ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate

ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (PubChem CID 42739025) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
PubChem CID42739025
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nameethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nc(CC)cc(=O)n2C)CC1
InChIInChI=1S/C20H31N3O4S/c1-4-16-14-18(25)22(3)20(21-16)28-13-7-6-8-17(24)23-11-9-15(10-12-23)19(26)27-5-2/h14-15H,4-13H2,1-3H3
InChIKeyHYUBGACDLRIVSQ-UHFFFAOYSA-N
XLogP2.41
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (CID 42739025) is ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCSc2nc(CC)cc(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The InChIKey is HYUBGACDLRIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-16-14-18(25)22(3)20(21-16)28-13-7-6-8-17(24)23-11-9-15(10-12-23)19(26)27-5-2/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42739025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).