2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid

C25H28ClN3O2S — CID 25147690

About 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 25147690) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid
• PubChem CID: 25147690
• Molecular Formula: C25H28ClN3O2S
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid
• SMILES: CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O
• InChI: InChI=1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: FQMPYBCEABTPIK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	6.92
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-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid?

The IUPAC name of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 25147690) is 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid.

What is the SMILES notation for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid?

The canonical SMILES for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O.

What is the InChIKey of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid?

The InChIKey is FQMPYBCEABTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid?

2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 470.04 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 25147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).