3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile

C13H11FN4O — CID 107669781

IUPAC3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCNc1ncnc(Oc2ccc(C#N)cc2F)c1C
InChIInChI=1S/C13H11FN4O/c1-8-12(16-2)17-7-18-13(8)19-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H,16,17,18)
InChIKeyVKIJHRJPOIUOAE-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.63
Rot. Bonds3

About 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile

3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 107669781) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID107669781
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCNc1ncnc(Oc2ccc(C#N)cc2F)c1C
InChIInChI=1S/C13H11FN4O/c1-8-12(16-2)17-7-18-13(8)19-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H,16,17,18)
InChIKeyVKIJHRJPOIUOAE-UHFFFAOYSA-N
XLogP2.63
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-chloro-5-propylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 107664674
6-(4-chloro-3-fluorophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 82717800
3-fluoro-4-[[5-(methylamino)-3-pyridinyl]oxy]benzonitrile
CID 107669732
3-fluoro-4-(6-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 107669861
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 133376876
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
4-[6-(ethylamino)-5-methylpyrimidin-4-yl]oxybenzonitrile
CID 80869351
4-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-3-fluorobenzonitrile
CID 107669785
6-(4-chlorophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80864217
2-(4-cyano-2-fluorophenoxy)pyridine-4-carbonitrile
CID 107664811
4-[(5-amino-3-chloro-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 114046415
2-[6-(ethylamino)-5-methylpyrimidin-4-yl]oxy-6-fluorobenzonitrile
CID 80875391

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile (CID 107669781) is 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile is CNc1ncnc(Oc2ccc(C#N)cc2F)c1C.
What is the InChIKey of 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is VKIJHRJPOIUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-8-12(16-2)17-7-18-13(8)19-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H,16,17,18).
What are the key properties of 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 258.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 107669781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).