1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C13H19N3OS — CID 2355238

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESC[C@@H]1CCC[C@@H](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/t10-,11-/m1/s1
InChIKeyHOHQWGBTSGUPPU-GHMZBOCLSA-N
MW265.38 g/mol
LogP2.36
Rot. Bonds3

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

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2355238) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2355238
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESC[C@@H]1CCC[C@@H](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/t10-,11-/m1/s1
InChIKeyHOHQWGBTSGUPPU-GHMZBOCLSA-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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Related Compounds

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7416015
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 25406812
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 95299053
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706893
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 7447796
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 3149634
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 860108
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 2355238) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1ncccn1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is HOHQWGBTSGUPPU-GHMZBOCLSA-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/t10-,11-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(2R,6R)-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-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2355238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).