ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate

C15H24N3O3S+ — CID 7585641

IUPACethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC[NH+]2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20)/p+1
InChIKeyIRHIBEJZQWOQLT-UHFFFAOYSA-O
MW326.44 g/mol
LogP0.42
Rot. Bonds6

About ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate (PubChem CID 7585641) has the molecular formula C15H24N3O3S+ and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
PubChem CID7585641
Molecular FormulaC15H24N3O3S+
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC[NH+]2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20)/p+1
InChIKeyIRHIBEJZQWOQLT-UHFFFAOYSA-O
XLogP0.42
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585619
Ethyl 6-methyl-2-oxo-4-((2-(piperidin-1-yl)ethyl)thio)-1,2-dihydropyrimidine-5-carboxylate
CID 7585642
Ethyl 4-((2-(cyclohexylamino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 40483530
ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585624
ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585625
Ethyl 6-methyl-4-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585626
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585627
Ethyl 6-methyl-4-((2-morpholino-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585628
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
CID 7585639
Ethyl 4-((2-(diethylamino)ethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585640
methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839152
methyl 6-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839167

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate (CID 7585641) is ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC[NH+]2CCCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is IRHIBEJZQWOQLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20)/p+1.
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).