methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

C9H11ClN2O3S — CID 114574114

IUPACmethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyRSCAVCKEDWMQEC-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (PubChem CID 114574114) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
PubChem CID114574114
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyRSCAVCKEDWMQEC-UHFFFAOYSA-N
XLogP1.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354872
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573940
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573950
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574095
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574105
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574112

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (CID 114574114) is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is RSCAVCKEDWMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 262.72 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 114574114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).