2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

C25H31N5O — CID 24798064

About 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 24798064) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
• PubChem CID: 24798064
• Molecular Formula: C25H31N5O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
• SMILES: COc1cccc(-c2cccc(Nc3nccc(NCCCN4CCCCC4)n3)c2)c1
• InChI: InChI=1S/C25H31N5O/c1-31-23-11-6-9-21(19-23)20-8-5-10-22(18-20)28-25-27-14-12-24(29-25)26-13-7-17-30-15-3-2-4-16-30/h5-6,8-12,14,18-19H,2-4,7,13,15-17H2,1H3,(H2,26,27,28,29)
• InChIKey: UDOOTIPQENXNFE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 24798064) is 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is COc1cccc(-c2cccc(Nc3nccc(NCCCN4CCCCC4)n3)c2)c1.

What is the InChIKey of 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?

The InChIKey is UDOOTIPQENXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-31-23-11-6-9-21(19-23)20-8-5-10-22(18-20)28-25-27-14-12-24(29-25)26-13-7-17-30-15-3-2-4-16-30/h5-6,8-12,14,18-19H,2-4,7,13,15-17H2,1H3,(H2,26,27,28,29).

What are the key properties of 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?

2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 417.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24798064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).