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

C14H7Cl2F3N4O2S — CID 136706588

IUPAC2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)[nH]1
InChIInChI=1S/C14H7Cl2F3N4O2S/c15-6-1-2-7(8(16)3-6)12-23-22-11(25-12)5-26-13-20-9(14(17,18)19)4-10(24)21-13/h1-4H,5H2,(H,20,21,24)
InChIKeyZLIQDMSHINAAKL-UHFFFAOYSA-N
MW423.20 g/mol
LogP4.44
Rot. Bonds4

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

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706588) has the molecular formula C14H7Cl2F3N4O2S and a molecular weight of 423.20 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706588
Molecular FormulaC14H7Cl2F3N4O2S
Molecular Weight423.20 g/mol
Exact Mass421.96
IUPAC Name2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)[nH]1
InChIInChI=1S/C14H7Cl2F3N4O2S/c15-6-1-2-7(8(16)3-6)12-23-22-11(25-12)5-26-13-20-9(14(17,18)19)4-10(24)21-13/h1-4H,5H2,(H,20,21,24)
InChIKeyZLIQDMSHINAAKL-UHFFFAOYSA-N
XLogP4.44
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172744451
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172737843
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025376
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
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
2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172705383
methyl 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 135561706
2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706588) is 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)[nH]1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ZLIQDMSHINAAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N4O2S/c15-6-1-2-7(8(16)3-6)12-23-22-11(25-12)5-26-13-20-9(14(17,18)19)4-10(24)21-13/h1-4H,5H2,(H,20,21,24).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 423.20 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).