4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

C13H11F3N2OS — CID 661959

IUPAC4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-8-17-11(19)10(13(14,15)16)12(18-8)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyIBULEBAFHVVDFS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.39
Rot. Bonds3

About 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 661959) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID661959
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-8-17-11(19)10(13(14,15)16)12(18-8)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyIBULEBAFHVVDFS-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Amino-2-[(4-methylbenzyl)thio]-4(3H)-pyrimidinone
CID 135439429
2-[(3-fluorobenzyl)sulfanyl]-6-methyl-4(3H)-pyrimidinone
CID 135406828
6-Amino-2-((E)-3-phenyl-allylsulfanyl)-3H-pyrimidin-4-one
CID 135407299
2-((4-fluorobenzyl)thio)-6-propylpyrimidin-4(3H)-one
CID 135412244
2-(cinnamylthio)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135561643
5,6-dimethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561871
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907792
6-amino-2-(benzylsulfanyl)pyrimidin-4(1H)-one
CID 135412524
4-amino-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 136042279
2-[(4-Fluorobenzyl)sulfanyl]-6-methylpyrimidin-4-ol
CID 135412228
2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137205241
6-amino-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-4-one
CID 135448705

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 661959) is 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is IBULEBAFHVVDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8-17-11(19)10(13(14,15)16)12(18-8)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 300.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 661959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).