4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile

C17H17F2N3O2 — CID 175091038

IUPAC4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1nc(C(F)F)c(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H17F2N3O2/c1-17(2,10-20)8-9-24-16-21-13(14(18)19)12(15(23)22-16)11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyIDCYKJODDVYKGU-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.69
Rot. Bonds6

About 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile

4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile (PubChem CID 175091038) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile
PubChem CID175091038
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1nc(C(F)F)c(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H17F2N3O2/c1-17(2,10-20)8-9-24-16-21-13(14(18)19)12(15(23)22-16)11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyIDCYKJODDVYKGU-UHFFFAOYSA-N
XLogP3.69
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile (CID 175091038) is 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1nc(C(F)F)c(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile?
The InChIKey is IDCYKJODDVYKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-17(2,10-20)8-9-24-16-21-13(14(18)19)12(15(23)22-16)11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile?
4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile has a molecular weight of 333.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 175091038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).