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

C16H11F3N2OS — CID 135561707

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-8-14(22)21-15(20-13)23-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,20,21,22)
InChIKeyDFVBOFWGIVJVMO-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.23
Rot. Bonds3

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

2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561707) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561707
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)13-8-14(22)21-15(20-13)23-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,20,21,22)
InChIKeyDFVBOFWGIVJVMO-UHFFFAOYSA-N
XLogP4.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561707) is 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DFVBOFWGIVJVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)13-8-14(22)21-15(20-13)23-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,20,21,22).
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 336.34 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).