3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile

C15H15FN4O — CID 107662517

IUPAC3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
SMILESCCCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C15H15FN4O/c1-3-6-18-15-19-9-12(16)14(20-15)21-13-7-11(8-17)5-4-10(13)2/h4-5,7,9H,3,6H2,1-2H3,(H,18,19,20)
InChIKeyDRRFFQTVDXRHID-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.41
Rot. Bonds5

About 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile

3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile (PubChem CID 107662517) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
PubChem CID107662517
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
SMILESCCCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C15H15FN4O/c1-3-6-18-15-19-9-12(16)14(20-15)21-13-7-11(8-17)5-4-10(13)2/h4-5,7,9H,3,6H2,1-2H3,(H,18,19,20)
InChIKeyDRRFFQTVDXRHID-UHFFFAOYSA-N
XLogP3.41
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662559
4-(5-fluoro-2-methylphenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 102989227
4-(2,3-dimethylphenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80864481
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
3-(2-hydrazinyl-5-methylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107662868
4-(3-bromo-4-fluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 83237096
4-(2,3-difluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80879085
5-fluoro-4-phenoxy-N-propylpyrimidin-2-amine
CID 80869263
4-(3,4-difluorophenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 80875789
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80881820
5-bromo-4-(3-fluoro-4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 107171785

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile?
The IUPAC name of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile (CID 107662517) is 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile?
The canonical SMILES for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile is CCCNc1ncc(F)c(Oc2cc(C#N)ccc2C)n1.
What is the InChIKey of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile?
The InChIKey is DRRFFQTVDXRHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-3-6-18-15-19-9-12(16)14(20-15)21-13-7-11(8-17)5-4-10(13)2/h4-5,7,9H,3,6H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile?
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile is sourced from PubChem (CID 107662517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).