2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H15F3N2OS — CID 137205241

IUPAC2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCCCc2ccccc2)[nH]1
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)12-10-13(21)20-14(19-12)22-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,19,20,21)
InChIKeyWPUYMIJVZPCINX-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.90
Rot. Bonds6

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

2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137205241) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137205241
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCCCc2ccccc2)[nH]1
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)12-10-13(21)20-14(19-12)22-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,19,20,21)
InChIKeyWPUYMIJVZPCINX-UHFFFAOYSA-N
XLogP3.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137205241) is 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCCCCc2ccccc2)[nH]1.
What is the InChIKey of 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WPUYMIJVZPCINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c16-15(17,18)12-10-13(21)20-14(19-12)22-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,19,20,21).
What are the key properties of 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 328.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137205241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).