1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

C13H19N3OS — CID 5200904

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCC1CCCC(C)N1C(=O)CSc1ncccn1
InChIInChI=1S/C13H19N3OS/c1-10-5-3-6-11(2)16(10)12(17)9-18-13-14-7-4-8-15-13/h4,7-8,10-11H,3,5-6,9H2,1-2H3
InChIKeyHOHQWGBTSGUPPU-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.36
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 5200904) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID5200904
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCC1CCCC(C)N1C(=O)CSc1ncccn1
InChIInChI=1S/C13H19N3OS/c1-10-5-3-6-11(2)16(10)12(17)9-18-13-14-7-4-8-15-13/h4,7-8,10-11H,3,5-6,9H2,1-2H3
InChIKeyHOHQWGBTSGUPPU-UHFFFAOYSA-N
XLogP2.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 5200904) is 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is CC1CCCC(C)N1C(=O)CSc1ncccn1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is HOHQWGBTSGUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-5-3-6-11(2)16(10)12(17)9-18-13-14-7-4-8-15-13/h4,7-8,10-11H,3,5-6,9H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 265.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 5200904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).