2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane

C12H19ClN2O2S — CID 143911413

IUPAC2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane
SMILESCCOC.CSc1ncc(C(C)(C)C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2OS.C3H8O/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10;1-3-4-2/h4-5H,1-3H3;3H2,1-2H3
InChIKeyHERNSWGXALDITG-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.98
Rot. Bonds4

About 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane

2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane (PubChem CID 143911413) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane.

Molecular Properties

Compound Name2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane
PubChem CID143911413
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane
SMILESCCOC.CSc1ncc(C(C)(C)C=O)c(Cl)n1
InChIInChI=1S/C9H11ClN2OS.C3H8O/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10;1-3-4-2/h4-5H,1-3H3;3H2,1-2H3
InChIKeyHERNSWGXALDITG-UHFFFAOYSA-N
XLogP2.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane?
The IUPAC name of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane (CID 143911413) is 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane.
What is the SMILES notation for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane?
The canonical SMILES for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane is CCOC.CSc1ncc(C(C)(C)C=O)c(Cl)n1.
What is the InChIKey of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane?
The InChIKey is HERNSWGXALDITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS.C3H8O/c1-9(2,5-13)6-4-11-8(14-3)12-7(6)10;1-3-4-2/h4-5H,1-3H3;3H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane?
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane has a molecular weight of 290.82 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal;methoxyethane is sourced from PubChem (CID 143911413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).