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

C26H29N3O4 — CID 135382045

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

2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (PubChem CID 135382045) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
• PubChem CID: 135382045
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
• SMILES: CCCc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)ccc1CC(=O)O
• InChI: InChI=1S/C26H29N3O4/c1-3-4-19-12-21(6-5-20(19)14-26(30)31)22-15-25(29-16-28-22)27-8-7-18-13-24-23(11-17(18)2)32-9-10-33-24/h5-6,11-13,15-16H,3-4,7-10,14H2,1-2H3,(H,30,31)(H,27,28,29)
• InChIKey: QJSWCATUHKBVEG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (CID 135382045) is 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

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

The canonical SMILES for 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is CCCc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)ccc1CC(=O)O.

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

The InChIKey is QJSWCATUHKBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-4-19-12-21(6-5-20(19)14-26(30)31)22-15-25(29-16-28-22)27-8-7-18-13-24-23(11-17(18)2)32-9-10-33-24/h5-6,11-13,15-16H,3-4,7-10,14H2,1-2H3,(H,30,31)(H,27,28,29).

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

2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is sourced from PubChem (CID 135382045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).