2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C13H11F3N2OS — CID 1486639

IUPAC2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H11F3N2OS/c1-18-11(19)7-10(13(14,15)16)17-12(18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyWRUCVIHPOOBJCI-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.09
Rot. Bonds3

About 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1486639) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1486639
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H11F3N2OS/c1-18-11(19)7-10(13(14,15)16)17-12(18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyWRUCVIHPOOBJCI-UHFFFAOYSA-N
XLogP3.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-((3-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486637
3-Methyl-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197580
2-Benzylsulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197604
3-Ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197607
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
6-methyl-2-{[(E)-2-phenylethenyl]sulfanyl}pyrimidin-4(3H)-one
CID 135449565
6-Methyl-2-phenethylsulfanyl-1H-pyrimidin-4-one
CID 135401676

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1486639) is 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WRUCVIHPOOBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-18-11(19)7-10(13(14,15)16)17-12(18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 300.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1486639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).