2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

C20H25N3O2S — CID 135561782

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C20H25N3O2S/c1-14-15(2)21-20(22-19(14)25)26-13-18(24)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,22,25)
InChIKeyYDEVZGCNVOSAQN-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135561782) 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-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135561782
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C20H25N3O2S/c1-14-15(2)21-20(22-19(14)25)26-13-18(24)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,22,25)
InChIKeyYDEVZGCNVOSAQN-UHFFFAOYSA-N
XLogP2.96
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.96
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-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (CID 135561782) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is YDEVZGCNVOSAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-15(2)21-20(22-19(14)25)26-13-18(24)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 371.51 g/mol, XLogP of 2.96, 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-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).