3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile

C16H14F2N4O2 — CID 75392751

IUPAC3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)nc(C(C#N)C(=O)c2cccc(OCC(F)F)n2)n1
InChIInChI=1S/C16H14F2N4O2/c1-9-6-10(2)21-16(20-9)11(7-19)15(23)12-4-3-5-14(22-12)24-8-13(17)18/h3-6,11,13H,8H2,1-2H3
InChIKeyLVAIQBLRRPLORV-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.62
Rot. Bonds6

About 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile

3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile (PubChem CID 75392751) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile
PubChem CID75392751
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)nc(C(C#N)C(=O)c2cccc(OCC(F)F)n2)n1
InChIInChI=1S/C16H14F2N4O2/c1-9-6-10(2)21-16(20-9)11(7-19)15(23)12-4-3-5-14(22-12)24-8-13(17)18/h3-6,11,13H,8H2,1-2H3
InChIKeyLVAIQBLRRPLORV-UHFFFAOYSA-N
XLogP2.62
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile (CID 75392751) is 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile is Cc1cc(C)nc(C(C#N)C(=O)c2cccc(OCC(F)F)n2)n1.
What is the InChIKey of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile?
The InChIKey is LVAIQBLRRPLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-9-6-10(2)21-16(20-9)11(7-19)15(23)12-4-3-5-14(22-12)24-8-13(17)18/h3-6,11,13H,8H2,1-2H3.
What are the key properties of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile?
3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile has a molecular weight of 332.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-2-(4,6-dimethylpyrimidin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 75392751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).