2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid

C27H31N3O7 — CID 170795277

About 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid

2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 170795277) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 170795277
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid
• SMILES: CCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C27H31N3O7/c1-5-34-22-12-17(6-7-20(22)37-27(2,3)26(31)32)19-14-25(30-16-29-19)28-9-8-18-13-23-24(15-21(18)33-4)36-11-10-35-23/h6-7,12-16H,5,8-11H2,1-4H3,(H,31,32)(H,28,29,30)
• InChIKey: UTGKBPZGFIXQMY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 121.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid (CID 170795277) is 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid?

The InChIKey is UTGKBPZGFIXQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-5-34-22-12-17(6-7-20(22)37-27(2,3)26(31)32)19-14-25(30-16-29-19)28-9-8-18-13-23-24(15-21(18)33-4)36-11-10-35-23/h6-7,12-16H,5,8-11H2,1-4H3,(H,31,32)(H,28,29,30).

What are the key properties of 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid?

2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 509.56 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 170795277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).