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

C18H16FN5O3 — CID 118729103

IUPAC2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C18H16FN5O3/c19-15-9-21-18(24-17(15)22-12-2-1-3-13(25)8-12)23-11-4-6-14(7-5-11)27-10-16(20)26/h1-9,25H,10H2,(H2,20,26)(H2,21,22,23,24)
InChIKeyWNIDDNZWJASUGU-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.67
Rot. Bonds7

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

2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide (PubChem CID 118729103) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide
PubChem CID118729103
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C18H16FN5O3/c19-15-9-21-18(24-17(15)22-12-2-1-3-13(25)8-12)23-11-4-6-14(7-5-11)27-10-16(20)26/h1-9,25H,10H2,(H2,20,26)(H2,21,22,23,24)
InChIKeyWNIDDNZWJASUGU-UHFFFAOYSA-N
XLogP2.67
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide?
The IUPAC name of 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide (CID 118729103) is 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide is NC(=O)COc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1.
What is the InChIKey of 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide?
The InChIKey is WNIDDNZWJASUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c19-15-9-21-18(24-17(15)22-12-2-1-3-13(25)8-12)23-11-4-6-14(7-5-11)27-10-16(20)26/h1-9,25H,10H2,(H2,20,26)(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide?
2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide has a molecular weight of 369.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 118729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).