2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one

C18H18N2O2S — CID 602982

IUPAC2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCCOc2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C18H18N2O2S/c21-17-9-10-19-18(20-17)23-12-4-3-11-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-10,13H,3-4,11-12H2,(H,19,20,21)
InChIKeyYIJCZUAFPUOKGI-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.87
Rot. Bonds7

About 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one

2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 602982) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID602982
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCCOc2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C18H18N2O2S/c21-17-9-10-19-18(20-17)23-12-4-3-11-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-10,13H,3-4,11-12H2,(H,19,20,21)
InChIKeyYIJCZUAFPUOKGI-UHFFFAOYSA-N
XLogP3.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one (CID 602982) is 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one is O=c1ccnc(SCCCCOc2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is YIJCZUAFPUOKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-9-10-19-18(20-17)23-12-4-3-11-22-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-10,13H,3-4,11-12H2,(H,19,20,21).
What are the key properties of 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one?
2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 326.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 602982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).