ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate

C19H29N3O4S — CID 42739149

IUPACethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CC)Sc2nc(CC)cc(=O)n2C)C1
InChIInChI=1S/C19H29N3O4S/c1-5-14-11-16(23)21(4)19(20-14)27-15(6-2)17(24)22-10-8-9-13(12-22)18(25)26-7-3/h11,13,15H,5-10,12H2,1-4H3
InChIKeyKLAFEYCJWLNAKE-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.02
Rot. Bonds7

About ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate

ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate (PubChem CID 42739149) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate
PubChem CID42739149
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CC)Sc2nc(CC)cc(=O)n2C)C1
InChIInChI=1S/C19H29N3O4S/c1-5-14-11-16(23)21(4)19(20-14)27-15(6-2)17(24)22-10-8-9-13(12-22)18(25)26-7-3/h11,13,15H,5-10,12H2,1-4H3
InChIKeyKLAFEYCJWLNAKE-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 4875134
Ethyl 1-(2-(5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d]thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 44044848
ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 146025458
Ethyl 1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate
CID 44044801
Ethyl 1-(7-ethyl-8-methyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carbonyl)piperidine-3-carboxylate
CID 71802356
ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 2518930
ethyl (3R)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 2518933
ethyl 1-(2-(7-ethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16868211
ethyl 1-(2-(5-oxo-7-propyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16868401
ethyl 1-(2-(7-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16868591
ethyl 1-(2-(7-(tert-butyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16868781
ethyl 1-(2-(6,7-dimethyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-3-carboxylate
CID 16868971

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate (CID 42739149) is ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(CC)Sc2nc(CC)cc(=O)n2C)C1.
What is the InChIKey of ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate?
The InChIKey is KLAFEYCJWLNAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-14-11-16(23)21(4)19(20-14)27-15(6-2)17(24)22-10-8-9-13(12-22)18(25)26-7-3/h11,13,15H,5-10,12H2,1-4H3.
What are the key properties of ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42739149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).