2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid

C22H27N3O4 — CID 44579435

IUPAC2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ncccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C22H27N3O4/c1-2-28-20(22(26)27)16-17-4-6-19(7-5-17)29-15-14-25-12-8-18(9-13-25)21-23-10-3-11-24-21/h3-8,10-11,20H,2,9,12-16H2,1H3,(H,26,27)
InChIKeyUSOMNPQLEODMFJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.68
Rot. Bonds10

About 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 44579435) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
PubChem CID44579435
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ncccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C22H27N3O4/c1-2-28-20(22(26)27)16-17-4-6-19(7-5-17)29-15-14-25-12-8-18(9-13-25)21-23-10-3-11-24-21/h3-8,10-11,20H,2,9,12-16H2,1H3,(H,26,27)
InChIKeyUSOMNPQLEODMFJ-UHFFFAOYSA-N
XLogP2.68
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid (CID 44579435) is 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2CC=C(c3ncccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is USOMNPQLEODMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-28-20(22(26)27)16-17-4-6-19(7-5-17)29-15-14-25-12-8-18(9-13-25)21-23-10-3-11-24-21/h3-8,10-11,20H,2,9,12-16H2,1H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 44579435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).