2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium

C14H24N3O3S+ — CID 7585639

IUPAC2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
SMILESCCOC(=O)c1c(SCC[NH+](CC)CC)nc(=O)[nH]c1C
InChIInChI=1S/C14H23N3O3S/c1-5-17(6-2)8-9-21-12-11(13(18)20-7-3)10(4)15-14(19)16-12/h5-9H2,1-4H3,(H,15,16,19)/p+1
InChIKeyDOPTZFLIHMCNPN-UHFFFAOYSA-O
MW314.43 g/mol
LogP0.27
Rot. Bonds8

About 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium

2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium (PubChem CID 7585639) has the molecular formula C14H24N3O3S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
PubChem CID7585639
Molecular FormulaC14H24N3O3S+
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
SMILESCCOC(=O)c1c(SCC[NH+](CC)CC)nc(=O)[nH]c1C
InChIInChI=1S/C14H23N3O3S/c1-5-17(6-2)8-9-21-12-11(13(18)20-7-3)10(4)15-14(19)16-12/h5-9H2,1-4H3,(H,15,16,19)/p+1
InChIKeyDOPTZFLIHMCNPN-UHFFFAOYSA-O
XLogP0.27
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 6852093
ethyl 4-ethylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185962
Ethyl 4-((1-ethoxy-1-oxobutan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 18584752
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839081
Ethyl 4-(isopropylthio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585599
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic Acid
CID 7585603
Ethyl 4-((2-methoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585616
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
methyl 6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylate
CID 8026826
Ethyl 4-((1-methoxy-1-oxobutan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16803946
Ethyl 4-((1-ethoxy-1-oxopropan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16803947

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium?
The IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium (CID 7585639) is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium?
The canonical SMILES for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium is CCOC(=O)c1c(SCC[NH+](CC)CC)nc(=O)[nH]c1C.
What is the InChIKey of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium?
The InChIKey is DOPTZFLIHMCNPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N3O3S/c1-5-17(6-2)8-9-21-12-11(13(18)20-7-3)10(4)15-14(19)16-12/h5-9H2,1-4H3,(H,15,16,19)/p+1.
What are the key properties of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium?
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium has a molecular weight of 314.43 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium is sourced from PubChem (CID 7585639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).