4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one

C17H16N2OS — CID 135561572

IUPAC4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1
InChIInChI=1S/C17H16N2OS/c1-2-14-10-16(20)19-17(18-14)21-11-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,18,19,20)
InChIKeyCEEKRLCASLUHNE-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.78
Rot. Bonds4

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

4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561572) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561572
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1
InChIInChI=1S/C17H16N2OS/c1-2-14-10-16(20)19-17(18-14)21-11-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,18,19,20)
InChIKeyCEEKRLCASLUHNE-UHFFFAOYSA-N
XLogP3.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135561572) is 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1.
What is the InChIKey of 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is CEEKRLCASLUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-14-10-16(20)19-17(18-14)21-11-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,18,19,20).
What are the key properties of 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 296.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).