2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid

C18H21N3O5 — CID 74242739

IUPAC2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid
SMILESCN(Cc1cc(-c2ncccn2)ccc1OCC(=O)O)[C@H]1COC[C@@H]1O
InChIInChI=1S/C18H21N3O5/c1-21(14-9-25-10-15(14)22)8-13-7-12(18-19-5-2-6-20-18)3-4-16(13)26-11-17(23)24/h2-7,14-15,22H,8-11H2,1H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyOMRLXYUGUWUDGI-GJZGRUSLSA-N
MW359.38 g/mol
LogP0.80
Rot. Bonds7

About 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid

2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid (PubChem CID 74242739) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid
PubChem CID74242739
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid
SMILESCN(Cc1cc(-c2ncccn2)ccc1OCC(=O)O)[C@H]1COC[C@@H]1O
InChIInChI=1S/C18H21N3O5/c1-21(14-9-25-10-15(14)22)8-13-7-12(18-19-5-2-6-20-18)3-4-16(13)26-11-17(23)24/h2-7,14-15,22H,8-11H2,1H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyOMRLXYUGUWUDGI-GJZGRUSLSA-N
XLogP0.80
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid (CID 74242739) is 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid is CN(Cc1cc(-c2ncccn2)ccc1OCC(=O)O)[C@H]1COC[C@@H]1O.
What is the InChIKey of 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid?
The InChIKey is OMRLXYUGUWUDGI-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-21(14-9-25-10-15(14)22)8-13-7-12(18-19-5-2-6-20-18)3-4-16(13)26-11-17(23)24/h2-7,14-15,22H,8-11H2,1H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid?
2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid is sourced from PubChem (CID 74242739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).