2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H11F3N4O2S — CID 174233589

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nnc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)o2)cc1
InChIInChI=1S/C15H11F3N4O2S/c1-8-2-4-9(5-3-8)13-22-21-12(24-13)7-25-14-19-10(15(16,17)18)6-11(23)20-14/h2-6H,7H2,1H3,(H,19,20,23)
InChIKeyKMDWRABPMOOXBY-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.44
Rot. Bonds4

About 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 174233589) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID174233589
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nnc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)o2)cc1
InChIInChI=1S/C15H11F3N4O2S/c1-8-2-4-9(5-3-8)13-22-21-12(24-13)7-25-14-19-10(15(16,17)18)6-11(23)20-14/h2-6H,7H2,1H3,(H,19,20,23)
InChIKeyKMDWRABPMOOXBY-UHFFFAOYSA-N
XLogP3.44
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172744451
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706588
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025376
2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172705383
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172798324
methyl 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 135561706
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172737843

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 174233589) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1ccc(-c2nnc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is KMDWRABPMOOXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c1-8-2-4-9(5-3-8)13-22-21-12(24-13)7-25-14-19-10(15(16,17)18)6-11(23)20-14/h2-6H,7H2,1H3,(H,19,20,23).
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 368.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 174233589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).