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

C27H35N5O5 — CID 142692761

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

3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 142692761) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 142692761
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOc1cccc(-c2nc(N(C)C)nc(N(C)CCOc3ccc(CC(OCC)C(=O)O)cc3)n2)c1
• InChI: InChI=1S/C27H35N5O5/c1-6-35-22-10-8-9-20(18-22)24-28-26(31(3)4)30-27(29-24)32(5)15-16-37-21-13-11-19(12-14-21)17-23(25(33)34)36-7-2/h8-14,18,23H,6-7,15-17H2,1-5H3,(H,33,34)
• InChIKey: VEPZSVOPINEIGH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 142692761) is 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOc1cccc(-c2nc(N(C)C)nc(N(C)CCOc3ccc(CC(OCC)C(=O)O)cc3)n2)c1.

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

The InChIKey is VEPZSVOPINEIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-6-35-22-10-8-9-20(18-22)24-28-26(31(3)4)30-27(29-24)32(5)15-16-37-21-13-11-19(12-14-21)17-23(25(33)34)36-7-2/h8-14,18,23H,6-7,15-17H2,1-5H3,(H,33,34).

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

3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 509.61 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 142692761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).