5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

C14H7ClF5N3O2 — CID 177324589

IUPAC5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCc1c(C#N)cc(Cl)cc1Oc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C14H7ClF5N3O2/c1-6-7(4-21)2-8(15)3-9(6)25-10-11(22-5-23-12(10)24)13(16,17)14(18,19)20/h2-3,5H,1H3,(H,22,23,24)
InChIKeyQAXQIYSWOVDEHW-UHFFFAOYSA-N
MW379.67 g/mol
LogP4.05
Rot. Bonds3

About 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 177324589) has the molecular formula C14H7ClF5N3O2 and a molecular weight of 379.67 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID177324589
Molecular FormulaC14H7ClF5N3O2
Molecular Weight379.67 g/mol
Exact Mass379.01
IUPAC Name5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCc1c(C#N)cc(Cl)cc1Oc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C14H7ClF5N3O2/c1-6-7(4-21)2-8(15)3-9(6)25-10-11(22-5-23-12(10)24)13(16,17)14(18,19)20/h2-3,5H,1H3,(H,22,23,24)
InChIKeyQAXQIYSWOVDEHW-UHFFFAOYSA-N
XLogP4.05
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
CID 177324610
5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 154942160
5-(difluoromethyl)-3-[1-[[4-(fluoromethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
CID 147365951
5-(3-amino-5-chlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137067512
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
CID 154942129
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid
CID 154942120
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 177324589) is 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is Cc1c(C#N)cc(Cl)cc1Oc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is QAXQIYSWOVDEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF5N3O2/c1-6-7(4-21)2-8(15)3-9(6)25-10-11(22-5-23-12(10)24)13(16,17)14(18,19)20/h2-3,5H,1H3,(H,22,23,24).
What are the key properties of 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 379.67 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 177324589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).