2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

C27H27N3O5 — CID 156759103

About 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (PubChem CID 156759103) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
• PubChem CID: 156759103
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)ccc1OCC(=O)O
• InChI: InChI=1S/C27H27N3O5/c1-3-34-25-14-19(9-11-24(25)35-16-27(31)32)22-15-26(30-17-29-22)28-13-12-21-20-7-5-4-6-18(20)8-10-23(21)33-2/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: STQAUSGSEMPFED-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (CID 156759103) is 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

The InChIKey is STQAUSGSEMPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-3-34-25-14-19(9-11-24(25)35-16-27(31)32)22-15-26(30-17-29-22)28-13-12-21-20-7-5-4-6-18(20)8-10-23(21)33-2/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,31,32)(H,28,29,30).

What are the key properties of 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?

2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid has a molecular weight of 473.53 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 156759103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).