2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C19H23N3O2S — CID 135519949

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O2S/c1-14-11-17(23)21-19(20-14)25-13-18(24)22-9-7-16(8-10-22)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,20,21,23)
InChIKeyGDQDHRJVKFOCPX-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135519949) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135519949
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O2S/c1-14-11-17(23)21-19(20-14)25-13-18(24)22-9-7-16(8-10-22)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,20,21,23)
InChIKeyGDQDHRJVKFOCPX-UHFFFAOYSA-N
XLogP2.65
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135519949) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GDQDHRJVKFOCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-11-17(23)21-19(20-14)25-13-18(24)22-9-7-16(8-10-22)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,20,21,23).
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 357.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135519949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).