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

C19H29N3O4S — CID 42739046

IUPACethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCSc2nc(CC)cc(=O)n2C)CC1
InChIInChI=1S/C19H29N3O4S/c1-4-15-13-17(24)21(3)19(20-15)27-12-6-7-16(23)22-10-8-14(9-11-22)18(25)26-5-2/h13-14H,4-12H2,1-3H3
InChIKeyRPHZYQJVSATCKR-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.02
Rot. Bonds8

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

ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 42739046) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID42739046
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCSc2nc(CC)cc(=O)n2C)CC1
InChIInChI=1S/C19H29N3O4S/c1-4-15-13-17(24)21(3)19(20-15)27-12-6-7-16(23)22-10-8-14(9-11-22)18(25)26-5-2/h13-14H,4-12H2,1-3H3
InChIKeyRPHZYQJVSATCKR-UHFFFAOYSA-N
XLogP2.02
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135398928
ethyl 1-(2-(7-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868592
methyl 1-{2-[(S)-6-isopropyl-4-oxo-1-thia-3a,7-diaza-3-indanyl]acetyl}-4-piperidinecarboxylate
CID 51530509
methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
CID 166211903
methyl 1-(2-(7-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16867880
ethyl 1-(2-(7-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16867879
ethyl 1-(2-(7-ethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868212
methyl 1-(2-(7-ethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868213
ethyl 1-(2-(5-oxo-7-propyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868402
methyl 1-(2-(5-oxo-7-propyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868403
methyl 1-(2-(7-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868593
ethyl 1-(2-(7-(tert-butyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16868782

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (CID 42739046) is ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCSc2nc(CC)cc(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is RPHZYQJVSATCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-4-15-13-17(24)21(3)19(20-15)27-12-6-7-16(23)22-10-8-14(9-11-22)18(25)26-5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42739046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).