2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid

C22H21ClFN3O4 — CID 11698018

IUPAC2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(COCC(=O)O)c2)n1
InChIInChI=1S/C22H21ClFN3O4/c1-30-22-26-19(15-5-2-4-14(10-15)12-31-13-21(28)29)11-20(27-22)25-9-8-16-17(23)6-3-7-18(16)24/h2-7,10-11H,8-9,12-13H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyOAXPFBVFACRFNJ-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.20
Rot. Bonds10

About 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid

2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid (PubChem CID 11698018) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid
PubChem CID11698018
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid
SMILESCOc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(COCC(=O)O)c2)n1
InChIInChI=1S/C22H21ClFN3O4/c1-30-22-26-19(15-5-2-4-14(10-15)12-31-13-21(28)29)11-20(27-22)25-9-8-16-17(23)6-3-7-18(16)24/h2-7,10-11H,8-9,12-13H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyOAXPFBVFACRFNJ-UHFFFAOYSA-N
XLogP4.20
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid (CID 11698018) is 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid is COc1nc(NCCc2c(F)cccc2Cl)cc(-c2cccc(COCC(=O)O)c2)n1.
What is the InChIKey of 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid?
The InChIKey is OAXPFBVFACRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-30-22-26-19(15-5-2-4-14(10-15)12-31-13-21(28)29)11-20(27-22)25-9-8-16-17(23)6-3-7-18(16)24/h2-7,10-11H,8-9,12-13H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid?
2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid has a molecular weight of 445.88 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 11698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).