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

C21H14F3N3O2S — CID 172705383

IUPAC2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(-c4ccccc4)c3)o2)[nH]1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)17-10-18(28)27-20(26-17)30-12-19-25-11-16(29-19)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11H,12H2,(H,26,27,28)
InChIKeyDNABDZSVRFQUOI-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.40
Rot. Bonds5

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

2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 172705383) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID172705383
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(-c4ccccc4)c3)o2)[nH]1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)17-10-18(28)27-20(26-17)30-12-19-25-11-16(29-19)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11H,12H2,(H,26,27,28)
InChIKeyDNABDZSVRFQUOI-UHFFFAOYSA-N
XLogP5.40
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172737843
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-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
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-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 172698408
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706588
methyl 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 135561706
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 8850174

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 172705383) is 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ncc(-c3cccc(-c4ccccc4)c3)o2)[nH]1.
What is the InChIKey of 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DNABDZSVRFQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)17-10-18(28)27-20(26-17)30-12-19-25-11-16(29-19)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11H,12H2,(H,26,27,28).
What are the key properties of 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 429.42 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 172705383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).