5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C16H6ClF8N3O3 — CID 137167324

IUPAC5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cnco2)nc(C(F)(F)C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H6ClF8N3O3/c17-8-2-1-6(3-7(8)15(20,21)22)31-10-11(14(18,19)16(23,24)25)27-12(28-13(10)29)9-4-26-5-30-9/h1-5H,(H,27,28,29)
InChIKeyIQABZEFMPKVUBC-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.54
Rot. Bonds4

About 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 137167324) has the molecular formula C16H6ClF8N3O3 and a molecular weight of 475.68 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
PubChem CID137167324
Molecular FormulaC16H6ClF8N3O3
Molecular Weight475.68 g/mol
Exact Mass475.00
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cnco2)nc(C(F)(F)C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H6ClF8N3O3/c17-8-2-1-6(3-7(8)15(20,21)22)31-10-11(14(18,19)16(23,24)25)27-12(28-13(10)29)9-4-26-5-30-9/h1-5H,(H,27,28,29)
InChIKeyIQABZEFMPKVUBC-UHFFFAOYSA-N
XLogP5.54
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
CID 145121083
CID 145121083
5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one
CID 145121080
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 137167324) is 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2cnco2)nc(C(F)(F)C(F)(F)F)c1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is IQABZEFMPKVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6ClF8N3O3/c17-8-2-1-6(3-7(8)15(20,21)22)31-10-11(14(18,19)16(23,24)25)27-12(28-13(10)29)9-4-26-5-30-9/h1-5H,(H,27,28,29).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 475.68 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).