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

C9H12N2O3S — CID 135935204

IUPACmethyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5-4-7(12)11-9(10-5)15-6(2)8(13)14-3/h4,6H,1-3H3,(H,10,11,12)/t6-/m1/s1
InChIKeyXIUWOTUMWPIEIF-ZCFIWIBFSA-N
MW228.27 g/mol
LogP0.73
Rot. Bonds3

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

methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135935204) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135935204
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5-4-7(12)11-9(10-5)15-6(2)8(13)14-3/h4,6H,1-3H3,(H,10,11,12)/t6-/m1/s1
InChIKeyXIUWOTUMWPIEIF-ZCFIWIBFSA-N
XLogP0.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135408761
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CID 135399151
CID 136086922
CID 136086922
CID 135411363
CID 135411363
CID 135422870
CID 135422870
CID 135462117
CID 135462117
CID 135931485
CID 135931485
CID 135414048
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CID 135441967
CID 135441967

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135935204) is methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nc(C)cc(=O)[nH]1.
What is the InChIKey of methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is XIUWOTUMWPIEIF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-4-7(12)11-9(10-5)15-6(2)8(13)14-3/h4,6H,1-3H3,(H,10,11,12)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 228.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135935204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).