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

C14H9F3N4O2S — CID 136797619

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3)o2)[nH]1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)9-6-10(22)19-13(18-9)24-7-11-20-21-12(23-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19,22)
InChIKeyRJMNPEQNESTUBG-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.13
Rot. Bonds4

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

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797619) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797619
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3)o2)[nH]1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)9-6-10(22)19-13(18-9)24-7-11-20-21-12(23-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19,22)
InChIKeyRJMNPEQNESTUBG-UHFFFAOYSA-N
XLogP3.13
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
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
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172705383
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025376
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797619) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3)o2)[nH]1.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RJMNPEQNESTUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c15-14(16,17)9-6-10(22)19-13(18-9)24-7-11-20-21-12(23-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19,22).
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 354.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).