1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone

C13H13N3OS — CID 121320656

IUPAC1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
SMILESCCSc1cc(-c2ncccn2)cnc1C(C)=O
InChIInChI=1S/C13H13N3OS/c1-3-18-11-7-10(8-16-12(11)9(2)17)13-14-5-4-6-15-13/h4-8H,3H2,1-2H3
InChIKeyVUNRZSWCVRUWDO-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone

1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone (PubChem CID 121320656) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
PubChem CID121320656
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
SMILESCCSc1cc(-c2ncccn2)cnc1C(C)=O
InChIInChI=1S/C13H13N3OS/c1-3-18-11-7-10(8-16-12(11)9(2)17)13-14-5-4-6-15-13/h4-8H,3H2,1-2H3
InChIKeyVUNRZSWCVRUWDO-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone?
The IUPAC name of 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone (CID 121320656) is 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone is CCSc1cc(-c2ncccn2)cnc1C(C)=O.
What is the InChIKey of 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone?
The InChIKey is VUNRZSWCVRUWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-18-11-7-10(8-16-12(11)9(2)17)13-14-5-4-6-15-13/h4-8H,3H2,1-2H3.
What are the key properties of 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone?
1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone has a molecular weight of 259.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 121320656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).