3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H37N5O4 — CID 142692753

About 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 142692753) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 142692753
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(C)c2nc(-c3ccc(C(C)C)cc3)nc(N(C)C)n2)cc1)C(=O)O
• InChI: InChI=1S/C28H37N5O4/c1-7-36-24(26(34)35)18-20-8-14-23(15-9-20)37-17-16-33(6)28-30-25(29-27(31-28)32(4)5)22-12-10-21(11-13-22)19(2)3/h8-15,19,24H,7,16-18H2,1-6H3,(H,34,35)
• InChIKey: BBPUAQLHAZVUKS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 142692753) is 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(-c3ccc(C(C)C)cc3)nc(N(C)C)n2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BBPUAQLHAZVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-7-36-24(26(34)35)18-20-8-14-23(15-9-20)37-17-16-33(6)28-30-25(29-27(31-28)32(4)5)22-12-10-21(11-13-22)19(2)3/h8-15,19,24H,7,16-18H2,1-6H3,(H,34,35).

What are the key properties of 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 507.64 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 142692753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).