2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid

C22H20ClFN4O4 — CID 59354048

IUPAC2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cc1
InChIInChI=1S/C22H20ClFN4O4/c23-18-11-15(3-6-19(18)24)26-22-25-12-17(21(27-22)28-7-9-31-10-8-28)14-1-4-16(5-2-14)32-13-20(29)30/h1-6,11-12H,7-10,13H2,(H,29,30)(H,25,26,27)
InChIKeyHJJXVHCQTNTPGM-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid

2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid (PubChem CID 59354048) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid
PubChem CID59354048
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cc1
InChIInChI=1S/C22H20ClFN4O4/c23-18-11-15(3-6-19(18)24)26-22-25-12-17(21(27-22)28-7-9-31-10-8-28)14-1-4-16(5-2-14)32-13-20(29)30/h1-6,11-12H,7-10,13H2,(H,29,30)(H,25,26,27)
InChIKeyHJJXVHCQTNTPGM-UHFFFAOYSA-N
XLogP3.98
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid (CID 59354048) is 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cc1.
What is the InChIKey of 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid?
The InChIKey is HJJXVHCQTNTPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c23-18-11-15(3-6-19(18)24)26-22-25-12-17(21(27-22)28-7-9-31-10-8-28)14-1-4-16(5-2-14)32-13-20(29)30/h1-6,11-12H,7-10,13H2,(H,29,30)(H,25,26,27).
What are the key properties of 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid?
2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid has a molecular weight of 458.88 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 59354048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).