2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile

C18H14FN5O2 — CID 11588347

IUPAC2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIInChI=1S/C18H14FN5O2/c19-16-11-21-18(23-13-2-1-3-14(25)10-13)24-17(16)22-12-4-6-15(7-5-12)26-9-8-20/h1-7,10-11,25H,9H2,(H2,21,22,23,24)
InChIKeyGKHSBHLDGUQELD-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile

2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile (PubChem CID 11588347) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
PubChem CID11588347
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIInChI=1S/C18H14FN5O2/c19-16-11-21-18(23-13-2-1-3-14(25)10-13)24-17(16)22-12-4-6-15(7-5-12)26-9-8-20/h1-7,10-11,25H,9H2,(H2,21,22,23,24)
InChIKeyGKHSBHLDGUQELD-UHFFFAOYSA-N
XLogP3.71
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile (CID 11588347) is 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile is N#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1.
What is the InChIKey of 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The InChIKey is GKHSBHLDGUQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c19-16-11-21-18(23-13-2-1-3-14(25)10-13)24-17(16)22-12-4-6-15(7-5-12)26-9-8-20/h1-7,10-11,25H,9H2,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile?
2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile has a molecular weight of 351.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile is sourced from PubChem (CID 11588347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).