2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile

C13H11FN4O — CID 80864152

IUPAC2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile
SMILESCNc1ncc(F)c(Oc2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H11FN4O/c1-16-13-17-8-11(14)12(18-13)19-10-4-2-9(3-5-10)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18)
InChIKeyVHZGLHKDXKHSBL-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.52
Rot. Bonds4

About 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile

2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile (PubChem CID 80864152) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile
PubChem CID80864152
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile
SMILESCNc1ncc(F)c(Oc2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H11FN4O/c1-16-13-17-8-11(14)12(18-13)19-10-4-2-9(3-5-10)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18)
InChIKeyVHZGLHKDXKHSBL-UHFFFAOYSA-N
XLogP2.52
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-butylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 115493705
4-(3-chloro-4-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80876211
2-[4-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]oxy]phenyl]acetonitrile
CID 80865498
4-(3,5-dimethylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80864146
4-(3,5-dichlorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80874147
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883103
N-ethyl-5-fluoro-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine
CID 80874712
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883706
2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80864617
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 114677329
2-[4-(5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 66319114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile (CID 80864152) is 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile is CNc1ncc(F)c(Oc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The InChIKey is VHZGLHKDXKHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-16-13-17-8-11(14)12(18-13)19-10-4-2-9(3-5-10)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18).
What are the key properties of 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile?
2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile has a molecular weight of 258.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile is sourced from PubChem (CID 80864152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).