methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate

C13H11ClFN3O4 — CID 175245077

IUPACmethyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nc(Cl)ncc2F)cc1O
InChIInChI=1S/C13H11ClFN3O4/c1-21-11(20)6-22-10-3-2-7(4-9(10)19)17-12-8(15)5-16-13(14)18-12/h2-5,19H,6H2,1H3,(H,16,17,18)
InChIKeyDJUDDWPUVVIYQE-UHFFFAOYSA-N
MW327.70 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate

methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate (PubChem CID 175245077) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate
PubChem CID175245077
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Namemethyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nc(Cl)ncc2F)cc1O
InChIInChI=1S/C13H11ClFN3O4/c1-21-11(20)6-22-10-3-2-7(4-9(10)19)17-12-8(15)5-16-13(14)18-12/h2-5,19H,6H2,1H3,(H,16,17,18)
InChIKeyDJUDDWPUVVIYQE-UHFFFAOYSA-N
XLogP2.27
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate (CID 175245077) is methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate is COC(=O)COc1ccc(Nc2nc(Cl)ncc2F)cc1O.
What is the InChIKey of methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate?
The InChIKey is DJUDDWPUVVIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c1-21-11(20)6-22-10-3-2-7(4-9(10)19)17-12-8(15)5-16-13(14)18-12/h2-5,19H,6H2,1H3,(H,16,17,18).
What are the key properties of methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate?
methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate has a molecular weight of 327.70 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate is sourced from PubChem (CID 175245077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).