2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid

C25H25N3O4S — CID 135380472

About 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid

2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid (PubChem CID 135380472) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
• PubChem CID: 135380472
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)sc1CC(=O)O
• InChI: InChI=1S/C25H25N3O4S/c1-3-32-21-13-22(33-23(21)14-25(29)30)19-12-24(28-15-27-19)26-11-10-18-17-7-5-4-6-16(17)8-9-20(18)31-2/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: AGTHGFJXPNXZFV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?

The IUPAC name of 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid (CID 135380472) is 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid.

What is the SMILES notation for 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?

The canonical SMILES for 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)sc1CC(=O)O.

What is the InChIKey of 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?

The InChIKey is AGTHGFJXPNXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-32-21-13-22(33-23(21)14-25(29)30)19-12-24(28-15-27-19)26-11-10-18-17-7-5-4-6-16(17)8-9-20(18)31-2/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,29,30)(H,26,27,28).

What are the key properties of 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid?

2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 463.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 135380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).