N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine

C28H31N3O6 — CID 151375324

About N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine

N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine (PubChem CID 151375324) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine
• PubChem CID: 151375324
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine
• SMILES: COCCOCCOCCOc1cc(Nc2nccc(Oc3cccc4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C28H31N3O6/c1-32-12-13-34-14-15-35-16-17-36-24-19-22(18-23(20-24)33-2)30-28-29-11-10-27(31-28)37-26-9-5-7-21-6-3-4-8-25(21)26/h3-11,18-20H,12-17H2,1-2H3,(H,29,30,31)
• InChIKey: ORHKBIKTRINNMR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine?

The IUPAC name of N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine (CID 151375324) is N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine.

What is the SMILES notation for N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine?

The canonical SMILES for N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine is COCCOCCOCCOc1cc(Nc2nccc(Oc3cccc4ccccc34)n2)cc(OC)c1.

What is the InChIKey of N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine?

The InChIKey is ORHKBIKTRINNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-32-12-13-34-14-15-35-16-17-36-24-19-22(18-23(20-24)33-2)30-28-29-11-10-27(31-28)37-26-9-5-7-21-6-3-4-8-25(21)26/h3-11,18-20H,12-17H2,1-2H3,(H,29,30,31).

What are the key properties of N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine?

N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine has a molecular weight of 505.57 g/mol, XLogP of 5.23, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-naphthalen-1-yloxypyrimidin-2-amine is sourced from PubChem (CID 151375324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).