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

C20H25N3O2S — CID 135561507

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-2-17-13-18(24)22-20(21-17)26-14-19(25)23-10-8-16(9-11-23)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,21,22,24)
InChIKeyGHJCCDPYRLCLEU-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.91
Rot. Bonds6

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135561507) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
PubChem CID135561507
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-2-17-13-18(24)22-20(21-17)26-14-19(25)23-10-8-16(9-11-23)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,21,22,24)
InChIKeyGHJCCDPYRLCLEU-UHFFFAOYSA-N
XLogP2.91
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
N,N-diethyl-2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135405931
2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135525771
7-hydroxy-3-methyl-5-oxo-N-(3-phenylpropyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853372
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2942184
5-(1-Butyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470251
5-(1-Methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470283
5-(2-Oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470371
6-Benzyl-2-(butan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one (CID 135561507) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is GHJCCDPYRLCLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-17-13-18(24)22-20(21-17)26-14-19(25)23-10-8-16(9-11-23)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,21,22,24).
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 371.51 g/mol, XLogP of 2.91, 6 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-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).