2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

C23H26ClN5 — CID 24798343

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

2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 24798343) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
• PubChem CID: 24798343
• Molecular Formula: C23H26ClN5
• Molecular Weight: 407.95 g/mol
• Exact Mass: 407.19
• IUPAC Name: 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
• SMILES: Clc1cccc(-c2cccc(Nc3nccc(NCCCN4CCCC4)n3)c2)c1
• InChI: InChI=1S/C23H26ClN5/c24-20-8-3-6-18(16-20)19-7-4-9-21(17-19)27-23-26-12-10-22(28-23)25-11-5-15-29-13-1-2-14-29/h3-4,6-10,12,16-17H,1-2,5,11,13-15H2,(H2,25,26,27,28)
• InChIKey: TZNYKXMGFKVINJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.95
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 24798343) is 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is Clc1cccc(-c2cccc(Nc3nccc(NCCCN4CCCC4)n3)c2)c1.

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

The InChIKey is TZNYKXMGFKVINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c24-20-8-3-6-18(16-20)19-7-4-9-21(17-19)27-23-26-12-10-22(28-23)25-11-5-15-29-13-1-2-14-29/h3-4,6-10,12,16-17H,1-2,5,11,13-15H2,(H2,25,26,27,28).

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

2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 407.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24798343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).