2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

C13H13N3OS — CID 87889026

IUPAC2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2cccc(C)n2)n1
InChIInChI=1S/C13H13N3OS/c1-9-4-3-5-11(15-9)10(8-17)12-6-7-14-13(16-12)18-2/h3-8,10H,1-2H3
InChIKeyTUTRGLYXOHZFMY-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.23
Rot. Bonds4

About 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (PubChem CID 87889026) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
PubChem CID87889026
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2cccc(C)n2)n1
InChIInChI=1S/C13H13N3OS/c1-9-4-3-5-11(15-9)10(8-17)12-6-7-14-13(16-12)18-2/h3-8,10H,1-2H3
InChIKeyTUTRGLYXOHZFMY-UHFFFAOYSA-N
XLogP2.23
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.23
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-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (CID 87889026) is 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is CSc1nccc(C(C=O)c2cccc(C)n2)n1.
What is the InChIKey of 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The InChIKey is TUTRGLYXOHZFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-4-3-5-11(15-9)10(8-17)12-6-7-14-13(16-12)18-2/h3-8,10H,1-2H3.
What are the key properties of 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde has a molecular weight of 259.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 87889026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).