2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid

C24H25N3O5S — CID 156562525

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

2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid (PubChem CID 156562525) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
• PubChem CID: 156562525
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
• SMILES: COc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(SC)c3)ncn1)OCCO2
• InChI: InChI=1S/C24H25N3O5S/c1-30-19-13-21-20(31-7-8-32-21)9-16(19)5-6-25-23-12-18(26-14-27-23)15-3-4-17(11-24(28)29)22(10-15)33-2/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,28,29)(H,25,26,27)
• InChIKey: QKKVXMIGUKVHLA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid (CID 156562525) is 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid.

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

The canonical SMILES for 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid is COc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(SC)c3)ncn1)OCCO2.

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

The InChIKey is QKKVXMIGUKVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-30-19-13-21-20(31-7-8-32-21)9-16(19)5-6-25-23-12-18(26-14-27-23)15-3-4-17(11-24(28)29)22(10-15)33-2/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,28,29)(H,25,26,27).

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

2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid has a molecular weight of 467.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid is sourced from PubChem (CID 156562525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).