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

C19H29N3O4S — CID 42739433

IUPACethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H29N3O4S/c1-5-7-15(27-19-20-13(3)12-16(23)21(19)4)17(24)22-10-8-14(9-11-22)18(25)26-6-2/h12,14-15H,5-11H2,1-4H3
InChIKeyCUHCETXJECABPA-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.15
Rot. Bonds7

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

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (PubChem CID 42739433) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
PubChem CID42739433
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H29N3O4S/c1-5-7-15(27-19-20-13(3)12-16(23)21(19)4)17(24)22-10-8-14(9-11-22)18(25)26-6-2/h12,14-15H,5-11H2,1-4H3
InChIKeyCUHCETXJECABPA-UHFFFAOYSA-N
XLogP2.15
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]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
Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8931145
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (CID 42739433) is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate is CCCC(Sc1nc(C)cc(=O)n1C)C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The InChIKey is CUHCETXJECABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-7-15(27-19-20-13(3)12-16(23)21(19)4)17(24)22-10-8-14(9-11-22)18(25)26-6-2/h12,14-15H,5-11H2,1-4H3.
What are the key properties of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.15, 7 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)sulfanylpentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42739433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).