2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C24H20ClN3O2S — CID 46866190

About 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 46866190) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
• PubChem CID: 46866190
• Molecular Formula: C24H20ClN3O2S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
• SMILES: Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
• InChI: InChI=1S/C24H20ClN3O2S/c1-14-10-11-17(12-15(14)2)26-21-13-20(25)27-24(28-21)31-22(23(29)30)19-9-5-7-16-6-3-4-8-18(16)19/h3-13,22H,1-2H3,(H,29,30)(H,26,27,28)
• InChIKey: UEQNACZGOCKYJM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?

The IUPAC name of 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 46866190) is 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

What is the SMILES notation for 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?

The canonical SMILES for 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C.

What is the InChIKey of 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?

The InChIKey is UEQNACZGOCKYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-14-10-11-17(12-15(14)2)26-21-13-20(25)27-24(28-21)31-22(23(29)30)19-9-5-7-16-6-3-4-8-18(16)19/h3-13,22H,1-2H3,(H,29,30)(H,26,27,28).

What are the key properties of 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?

2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 449.96 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-(3,4-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 46866190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).