3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one

C14H21N3OS — CID 851322

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(C)nc(SCCC(=O)N2CCCCC2)n1
InChIInChI=1S/C14H21N3OS/c1-11-10-12(2)16-14(15-11)19-9-6-13(18)17-7-4-3-5-8-17/h10H,3-9H2,1-2H3
InChIKeyQBIDXHQYDCNFPV-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.59
Rot. Bonds4

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one (PubChem CID 851322) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one
PubChem CID851322
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(C)nc(SCCC(=O)N2CCCCC2)n1
InChIInChI=1S/C14H21N3OS/c1-11-10-12(2)16-14(15-11)19-9-6-13(18)17-7-4-3-5-8-17/h10H,3-9H2,1-2H3
InChIKeyQBIDXHQYDCNFPV-UHFFFAOYSA-N
XLogP2.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one (CID 851322) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one is Cc1cc(C)nc(SCCC(=O)N2CCCCC2)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is QBIDXHQYDCNFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-10-12(2)16-14(15-11)19-9-6-13(18)17-7-4-3-5-8-17/h10H,3-9H2,1-2H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 279.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 851322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).