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

C10H14N2O3S — CID 135561930

IUPACmethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCc1c(C)nc(SCC(=O)OC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-7-6(2)11-10(12-9(7)14)16-5-8(13)15-3/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyJJHPBYFDXKIEFT-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.91
Rot. Bonds4

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

methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135561930) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135561930
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCc1c(C)nc(SCC(=O)OC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-7-6(2)11-10(12-9(7)14)16-5-8(13)15-3/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyJJHPBYFDXKIEFT-UHFFFAOYSA-N
XLogP0.91
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135471487
Ethyl [4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetate
CID 135449605
2-(5-Ethyl-4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135431903
Ethyl [4-hydroxy-6-methyl-2-(methylthio)-5-pyrimidinyl]acetate
CID 135455075
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
CID 135450651
2-[(5-Butyl-4-hydroxy-6-methylpyrimidin-2-YL)sulfanyl]acetic acid
CID 135432606
2-((5-Ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135438231
(4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135520978
Methyl 2-((4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561837
5-ethyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135539285
5-ethyl-2-(ethylsulfanyl)-6-methyl-4(3H)-pyrimidinone
CID 135445801
Ethyl 2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetate
CID 135495988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135561930) is methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCc1c(C)nc(SCC(=O)OC)[nH]c1=O.
What is the InChIKey of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is JJHPBYFDXKIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-7-6(2)11-10(12-9(7)14)16-5-8(13)15-3/h4-5H2,1-3H3,(H,11,12,14).
What are the key properties of methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 242.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).