2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

C19H23N3OS — CID 3167314

IUPAC2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCC(C)CC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H23N3OS/c1-14-8-10-22(11-9-14)18-12-15(2)20-19(21-18)24-13-17(23)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyGNCCDXMDOOVGGX-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.00
Rot. Bonds5

About 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 3167314) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID3167314
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(N2CCC(C)CC2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H23N3OS/c1-14-8-10-22(11-9-14)18-12-15(2)20-19(21-18)24-13-17(23)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyGNCCDXMDOOVGGX-UHFFFAOYSA-N
XLogP4.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 3167314) is 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1cc(N2CCC(C)CC2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is GNCCDXMDOOVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14-8-10-22(11-9-14)18-12-15(2)20-19(21-18)24-13-17(23)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 341.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 3167314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).