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

C18H27N3O4S — CID 42739375

IUPACethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-25-17(24)14-7-9-21(10-8-14)15(22)6-5-11-26-18-19-13(2)12-16(23)20(18)3/h12,14H,4-11H2,1-3H3
InChIKeyDNGJXTXMJUYAMO-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.76
Rot. Bonds7

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

ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 42739375) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID42739375
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nameethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-25-17(24)14-7-9-21(10-8-14)15(22)6-5-11-26-18-19-13(2)12-16(23)20(18)3/h12,14H,4-11H2,1-3H3
InChIKeyDNGJXTXMJUYAMO-UHFFFAOYSA-N
XLogP1.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135454692
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
Ethyl 1-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]piperidine-4-carboxylate
CID 8088010
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-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-4-carboxylate
CID 5239153
Methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8741654
1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924147
Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8931145
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059504

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate (CID 42739375) is ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is DNGJXTXMJUYAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-25-17(24)14-7-9-21(10-8-14)15(22)6-5-11-26-18-19-13(2)12-16(23)20(18)3/h12,14H,4-11H2,1-3H3.
What are the key properties of ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42739375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).