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

C9H11ClN2O3S — CID 135431206

IUPACethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(Cl)c(=O)[nH]1
InChIInChI=1S/C9H11ClN2O3S/c1-3-15-6(13)4-16-9-11-5(2)7(10)8(14)12-9/h3-4H2,1-2H3,(H,11,12,14)
InChIKeyYLBKFKIBYWVAIG-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.39
Rot. Bonds4

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

ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135431206) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135431206
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Nameethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(Cl)c(=O)[nH]1
InChIInChI=1S/C9H11ClN2O3S/c1-3-15-6(13)4-16-9-11-5(2)7(10)8(14)12-9/h3-4H2,1-2H3,(H,11,12,14)
InChIKeyYLBKFKIBYWVAIG-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135431206) is ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)c(Cl)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is YLBKFKIBYWVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-3-15-6(13)4-16-9-11-5(2)7(10)8(14)12-9/h3-4H2,1-2H3,(H,11,12,14).
What are the key properties of ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 262.72 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135431206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).