4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

C22H23N3O3S — CID 17019882

IUPAC4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)c(Cc2cccc3ccccc23)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C22H23N3O3S/c26-19(25-11-4-1-5-12-25)14-29-22-23-20(27)18(21(28)24-22)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10H,1,4-5,11-14H2,(H2,23,24,27,28)
InChIKeyIFAQXKRPXNSGCD-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.32
Rot. Bonds5

About 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 17019882) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID17019882
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)c(Cc2cccc3ccccc23)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C22H23N3O3S/c26-19(25-11-4-1-5-12-25)14-29-22-23-20(27)18(21(28)24-22)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10H,1,4-5,11-14H2,(H2,23,24,27,28)
InChIKeyIFAQXKRPXNSGCD-UHFFFAOYSA-N
XLogP3.32
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 17019882) is 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(O)c(Cc2cccc3ccccc23)c(=O)[nH]1)N1CCCCC1.
What is the InChIKey of 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is IFAQXKRPXNSGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-19(25-11-4-1-5-12-25)14-29-22-23-20(27)18(21(28)24-22)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10H,1,4-5,11-14H2,(H2,23,24,27,28).
What are the key properties of 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 409.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(naphthalen-1-ylmethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 17019882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).