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

C10H14N2O3S — CID 135544228

IUPACmethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1cc(=O)[nH]c(SC(C)C(=O)OC)n1
InChIInChI=1S/C10H14N2O3S/c1-4-7-5-8(13)12-10(11-7)16-6(2)9(14)15-3/h5-6H,4H2,1-3H3,(H,11,12,13)
InChIKeySPVZPGCBPHHKDK-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.99
Rot. Bonds4

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

methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135544228) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135544228
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1cc(=O)[nH]c(SC(C)C(=O)OC)n1
InChIInChI=1S/C10H14N2O3S/c1-4-7-5-8(13)12-10(11-7)16-6(2)9(14)15-3/h5-6H,4H2,1-3H3,(H,11,12,13)
InChIKeySPVZPGCBPHHKDK-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-((1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio)acetate
CID 135458999
2-(4-Hydroxy-6-propyl-2-pyrimidinylthio)acetamide
CID 135415403
Methyl 2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)acetate
CID 135412048
Ethyl {[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]acetyl}carbamate
CID 135414675
2-Ethylthio-4-hydroxy-6-propylpyrimidine
CID 135402275
[(4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid
CID 135399151
6-ethyl-2-[(3-fluoropropyl)sulfanyl]-4(3H)-pyrimidinone
CID 135439656
Methyl 2-((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135931485
3-[(4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
(4-Isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135476967
Methyl 2-((5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561930
2-((4-Ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561511

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135544228) is methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCc1cc(=O)[nH]c(SC(C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is SPVZPGCBPHHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-7-5-8(13)12-10(11-7)16-6(2)9(14)15-3/h5-6H,4H2,1-3H3,(H,11,12,13).
What are the key properties of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 242.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135544228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).