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

C18H27N3O4S — CID 42739465

IUPACethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C18H27N3O4S/c1-5-14(26-18-19-12(3)11-15(22)20(18)4)16(23)21-9-7-13(8-10-21)17(24)25-6-2/h11,13-14H,5-10H2,1-4H3
InChIKeyCUAAWYLBKTZCAR-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.76
Rot. Bonds6

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

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 42739465) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID42739465
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C18H27N3O4S/c1-5-14(26-18-19-12(3)11-15(22)20(18)4)16(23)21-9-7-13(8-10-21)17(24)25-6-2/h11,13-14H,5-10H2,1-4H3
InChIKeyCUAAWYLBKTZCAR-UHFFFAOYSA-N
XLogP1.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate
CID 42740175
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885
2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
CID 42739161
ethyl 1-[(2R)-2-naphthalen-2-yloxybutanoyl]piperidine-4-carboxylate
CID 30392998
ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 41434187
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
CID 42796681
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(3,3-diphenylpropyl)butanamide
CID 42739469
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284
ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (CID 42739465) is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)cc(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is CUAAWYLBKTZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-5-14(26-18-19-12(3)11-15(22)20(18)4)16(23)21-9-7-13(8-10-21)17(24)25-6-2/h11,13-14H,5-10H2,1-4H3.
What are the key properties of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42739465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).